(4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C25H29N5O7 — CID 57136115

IUPAC(4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCCOC1OCC(=O)[C@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
InChIInChI=1S/C25H29N5O7/c1-2-36-25-21(19(31)13-37-25)28-23(34)18-8-5-11-29-20(32)10-9-16(24(35)30(18)29)27-22(33)17-12-14-6-3-4-7-15(14)26-17/h3-4,6-7,12,16,18,21,25-26H,2,5,8-11,13H2,1H3,(H,27,33)(H,28,34)/t16-,18-,21+,25?/m0/s1
InChIKeyJXHHGDJIKPQYKF-BOJAWQRTSA-N
MW511.54 g/mol
LogP0.24
Rot. Bonds6

About (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 57136115) has the molecular formula C25H29N5O7 and a molecular weight of 511.54 g/mol. Its IUPAC name is (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID57136115
Molecular FormulaC25H29N5O7
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name(4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCCOC1OCC(=O)[C@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N12
InChIInChI=1S/C25H29N5O7/c1-2-36-25-21(19(31)13-37-25)28-23(34)18-8-5-11-29-20(32)10-9-16(24(35)30(18)29)27-22(33)17-12-14-6-3-4-7-15(14)26-17/h3-4,6-7,12,16,18,21,25-26H,2,5,8-11,13H2,1H3,(H,27,33)(H,28,34)/t16-,18-,21+,25?/m0/s1
InChIKeyJXHHGDJIKPQYKF-BOJAWQRTSA-N
XLogP0.24
TPSA150.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The IUPAC name of (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 57136115) is (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.
What is the SMILES notation for (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The canonical SMILES for (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CCOC1OCC(=O)[C@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N12.
What is the InChIKey of (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The InChIKey is JXHHGDJIKPQYKF-BOJAWQRTSA-N. The full InChI is InChI=1S/C25H29N5O7/c1-2-36-25-21(19(31)13-37-25)28-23(34)18-8-5-11-29-20(32)10-9-16(24(35)30(18)29)27-22(33)17-12-14-6-3-4-7-15(14)26-17/h3-4,6-7,12,16,18,21,25-26H,2,5,8-11,13H2,1H3,(H,27,33)(H,28,34)/t16-,18-,21+,25?/m0/s1.
What are the key properties of (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
(4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 511.54 g/mol, XLogP of 0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-N-[(3S)-2-ethoxy-4-oxooxolan-3-yl]-7-(1H-indole-2-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 57136115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).