(4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C25H33N5O7 — CID 59947893

About (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59947893) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 59947893
• Molecular Formula: C25H33N5O7
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.24
• IUPAC Name: (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc(N(C)C)c3)C(=O)N12
• InChI: InChI=1S/C25H33N5O7/c1-4-36-25-18(14-21(32)37-25)27-23(34)19-9-6-12-29-20(31)11-10-17(24(35)30(19)29)26-22(33)15-7-5-8-16(13-15)28(2)3/h5,7-8,13,17-19,25H,4,6,9-12,14H2,1-3H3,(H,26,33)(H,27,34)/t17-,18-,19-,25?/m0/s1
• InChIKey: OWBBBCLXEFTRCM-QNLBTCDKSA-N
• XLogP: 0.17
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59947893) is (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-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)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CCOC1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cccc(N(C)C)c3)C(=O)N12.

What is the InChIKey of (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is OWBBBCLXEFTRCM-QNLBTCDKSA-N. The full InChI is InChI=1S/C25H33N5O7/c1-4-36-25-18(14-21(32)37-25)27-23(34)19-9-6-12-29-20(31)11-10-17(24(35)30(19)29)26-22(33)15-7-5-8-16(13-15)28(2)3/h5,7-8,13,17-19,25H,4,6,9-12,14H2,1-3H3,(H,26,33)(H,27,34)/t17-,18-,19-,25?/m0/s1.

What are the key properties of (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-[[3-(dimethylamino)benzoyl]amino]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59947893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).