9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate

C37H42N4O4 — CID 69064234

IUPAC9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate
SMILESCOCCCn1cc(CN(C(=O)C2CC(N)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C2CC2)c2ccccc21
InChIInChI=1S/C37H42N4O4/c1-44-18-8-17-39-21-26(29-9-6-7-14-35(29)39)22-41(28-15-16-28)36(42)25-19-27(38)23-40(20-25)37(43)45-24-34-32-12-4-2-10-30(32)31-11-3-5-13-33(31)34/h2-7,9-14,21,25,27-28,34H,8,15-20,22-24,38H2,1H3
InChIKeyCPPPGNUCBFHHNL-UHFFFAOYSA-N
MW606.77 g/mol
LogP5.77
Rot. Bonds10

About 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate

9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 69064234) has the molecular formula C37H42N4O4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate
PubChem CID69064234
Molecular FormulaC37H42N4O4
Molecular Weight606.77 g/mol
Exact Mass606.32
IUPAC Name9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate
SMILESCOCCCn1cc(CN(C(=O)C2CC(N)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C2CC2)c2ccccc21
InChIInChI=1S/C37H42N4O4/c1-44-18-8-17-39-21-26(29-9-6-7-14-35(29)39)22-41(28-15-16-28)36(42)25-19-27(38)23-40(20-25)37(43)45-24-34-32-12-4-2-10-30(32)31-11-3-5-13-33(31)34/h2-7,9-14,21,25,27-28,34H,8,15-20,22-24,38H2,1H3
InChIKeyCPPPGNUCBFHHNL-UHFFFAOYSA-N
XLogP5.77
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-5-amino-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 67273331
2-methoxyethyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69065258
(3S,5R)-N-cyclopropyl-5-(2,2-dimethylpropanoylamino)-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 15984478
N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-5-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]piperidine-3-carboxamide
CID 69066967
(3S,5R)-5-N-cyclopropyl-3-N-(2-ethylbutyl)-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
CID 24875443
tert-butyl N-[5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidin-3-yl]carbamate
CID 69066986
tert-butyl (6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenoxymethyl)morpholine-4-carboxylate
CID 59494341
tert-butyl (2R,6S)-2-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 59494826
(3S,5R)-N-cyclopropyl-5-[(3,4-dimethoxybenzoyl)amino]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 15984534
(3S,5R)-5-N-cyclopropyl-3-N-[2-(4-hydroxyphenyl)ethyl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide
CID 24876002
5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 69069346
(3R,4S)-4-(1-benzothiophen-3-yl)-N-cyclopropyl-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3-carboxamide
CID 11993308

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate (CID 69064234) is 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)C2CC(N)CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)C2CC2)c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is CPPPGNUCBFHHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O4/c1-44-18-8-17-39-21-26(29-9-6-7-14-35(29)39)22-41(28-15-16-28)36(42)25-19-27(38)23-40(20-25)37(43)45-24-34-32-12-4-2-10-30(32)31-11-3-5-13-33(31)34/h2-7,9-14,21,25,27-28,34H,8,15-20,22-24,38H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate?
9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-amino-5-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69064234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).