9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate

C68H66N8O8 — CID 157117276

IUPAC9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
SMILESNc1cnc2c(c1)CN(Cc1ccc(C(=O)NCCCC(=O)OCC3c4ccccc4-c4ccccc43)cc1)CC2.O=C(CCCNC(=O)c1ccc(CN2CCc3ncc([N+](=O)[O-])cc3C2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H32N4O5.C34H34N4O3/c39-33(43-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31)10-5-16-35-34(40)24-13-11-23(12-14-24)20-37-17-15-32-25(21-37)18-26(19-36-32)38(41)42;35-26-18-25-21-38(17-15-32(25)37-19-26)20-23-11-13-24(14-12-23)34(40)36-16-5-10-33(39)41-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31/h1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22H2,(H,35,40);1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22,35H2,(H,36,40)
InChIKeyAHOAYWPOYAZAKM-UHFFFAOYSA-N
MW1123.32 g/mol
LogP10.50
Rot. Bonds19

About 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate

9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate (PubChem CID 157117276) has the molecular formula C68H66N8O8 and a molecular weight of 1123.32 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
PubChem CID157117276
Molecular FormulaC68H66N8O8
Molecular Weight1123.32 g/mol
Exact Mass1122.50
IUPAC Name9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
SMILESNc1cnc2c(c1)CN(Cc1ccc(C(=O)NCCCC(=O)OCC3c4ccccc4-c4ccccc43)cc1)CC2.O=C(CCCNC(=O)c1ccc(CN2CCc3ncc([N+](=O)[O-])cc3C2)cc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C34H32N4O5.C34H34N4O3/c39-33(43-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31)10-5-16-35-34(40)24-13-11-23(12-14-24)20-37-17-15-32-25(21-37)18-26(19-36-32)38(41)42;35-26-18-25-21-38(17-15-32(25)37-19-26)20-23-11-13-24(14-12-23)34(40)36-16-5-10-33(39)41-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31/h1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22H2,(H,35,40);1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22,35H2,(H,36,40)
InChIKeyAHOAYWPOYAZAKM-UHFFFAOYSA-N
XLogP10.50
TPSA212.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.32
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
CID 157117278
9H-fluoren-9-ylmethyl 4-[[4-[[3-[[4-(dipropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepine-8-carbonyl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate
CID 162194556
tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[2-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]ethyl]carbamate
CID 158326108
tert-butyl N-[4-(dipropylcarbamoyl)-8-[[6-[[4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylcarbamoyl]phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]carbamoyl]-3H-1-benzazepin-2-yl]carbamate
CID 138492227
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
2-amino-N-[6-[[4-(2-aminoethylcarbamoyl)phenyl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-4-[3-(dipropylamino)oxiran-2-yl]-3H-1-benzazepine-8-carboxamide
CID 162430914
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469901
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]benzamide
CID 131913136
(9H-fluoren-9-ylmethoxycarbonylamino)methyl-[(4-nitrophenyl)methoxy]phosphinic acid
CID 15339931

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate (CID 157117276) is 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate is Nc1cnc2c(c1)CN(Cc1ccc(C(=O)NCCCC(=O)OCC3c4ccccc4-c4ccccc43)cc1)CC2.O=C(CCCNC(=O)c1ccc(CN2CCc3ncc([N+](=O)[O-])cc3C2)cc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?
The InChIKey is AHOAYWPOYAZAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5.C34H34N4O3/c39-33(43-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31)10-5-16-35-34(40)24-13-11-23(12-14-24)20-37-17-15-32-25(21-37)18-26(19-36-32)38(41)42;35-26-18-25-21-38(17-15-32(25)37-19-26)20-23-11-13-24(14-12-23)34(40)36-16-5-10-33(39)41-22-31-29-8-3-1-6-27(29)28-7-2-4-9-30(28)31/h1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22H2,(H,35,40);1-4,6-9,11-14,18-19,31H,5,10,15-17,20-22,35H2,(H,36,40).
What are the key properties of 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate?
9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate has a molecular weight of 1123.32 g/mol, XLogP of 10.50, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[[4-[(3-amino-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate;9H-fluoren-9-ylmethyl 4-[[4-[(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]benzoyl]amino]butanoate is sourced from PubChem (CID 157117276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).