tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate

C42H46N6O6 — CID 178019384

IUPACtert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccnc(N2CCc3cc(NC(=O)c4ccc(CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C5CC5)cc4)ccc3C2)c1
InChIInChI=1S/C42H46N6O6/c1-42(2,3)54-41(52)44-18-4-5-27-16-19-43-37(21-27)47-20-17-30-22-33(12-10-32(30)25-47)45-39(50)29-8-6-28(7-9-29)24-48(34-13-14-34)40(51)31-11-15-35-36(23-31)53-26-38(49)46-35/h6-12,15-16,19,21-23,34H,4-5,13-14,17-18,20,24-26H2,1-3H3,(H,44,52)(H,45,50)(H,46,49)
InChIKeyWKFFFWCICZEYSQ-UHFFFAOYSA-N
MW730.87 g/mol
LogP6.49
Rot. Bonds11

About tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate

tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate (PubChem CID 178019384) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate
PubChem CID178019384
Molecular FormulaC42H46N6O6
Molecular Weight730.87 g/mol
Exact Mass730.35
IUPAC Nametert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccnc(N2CCc3cc(NC(=O)c4ccc(CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C5CC5)cc4)ccc3C2)c1
InChIInChI=1S/C42H46N6O6/c1-42(2,3)54-41(52)44-18-4-5-27-16-19-43-37(21-27)47-20-17-30-22-33(12-10-32(30)25-47)45-39(50)29-8-6-28(7-9-29)24-48(34-13-14-34)40(51)31-11-15-35-36(23-31)53-26-38(49)46-35/h6-12,15-16,19,21-23,34H,4-5,13-14,17-18,20,24-26H2,1-3H3,(H,44,52)(H,45,50)(H,46,49)
InChIKeyWKFFFWCICZEYSQ-UHFFFAOYSA-N
XLogP6.49
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate (CID 178019384) is tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1ccnc(N2CCc3cc(NC(=O)c4ccc(CN(C(=O)c5ccc6c(c5)OCC(=O)N6)C5CC5)cc4)ccc3C2)c1.
What is the InChIKey of tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate?
The InChIKey is WKFFFWCICZEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O6/c1-42(2,3)54-41(52)44-18-4-5-27-16-19-43-37(21-27)47-20-17-30-22-33(12-10-32(30)25-47)45-39(50)29-8-6-28(7-9-29)24-48(34-13-14-34)40(51)31-11-15-35-36(23-31)53-26-38(49)46-35/h6-12,15-16,19,21-23,34H,4-5,13-14,17-18,20,24-26H2,1-3H3,(H,44,52)(H,45,50)(H,46,49).
What are the key properties of tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate?
tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate has a molecular weight of 730.87 g/mol, XLogP of 6.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[6-[[4-[[cyclopropyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]methyl]benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-4-pyridinyl]propyl]carbamate is sourced from PubChem (CID 178019384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).