(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide

C₃₈H₄₁N₇O₄ — CID 142612081

About (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide (PubChem CID 142612081) has the molecular formula C₃₈H₄₁N₇O₄ and a molecular weight of 659.79 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide
• PubChem CID: 142612081
• Molecular Formula: C₃₈H₄₁N₇O₄
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.32
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)c1
• InChI: InChI=1S/C38H41N7O4/c1-38(2)32-21-34(40-24-31(32)30-14-13-29(20-33(30)49-38)45-17-7-11-37(45)48)41-27-19-28(23-39-22-27)43-36(47)15-12-25-8-5-9-26(18-25)42-35(46)10-6-16-44(3)4/h5-6,8-10,13-14,18-24H,7,11-12,15-17H2,1-4H3,(H,40,41)(H,42,46)(H,43,47)/b10-6+
• InChIKey: VAEPTHZFQYZTAY-UXBLZVDNSA-N
• XLogP: 6.27
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide (CID 142612081) is (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(CCC(=O)Nc2cncc(Nc3cc4c(cn3)-c3ccc(N5CCCC5=O)cc3OC4(C)C)c2)c1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?

The InChIKey is VAEPTHZFQYZTAY-UXBLZVDNSA-N. The full InChI is InChI=1S/C38H41N7O4/c1-38(2)32-21-34(40-24-31(32)30-14-13-29(20-33(30)49-38)45-17-7-11-37(45)48)41-27-19-28(23-39-22-27)43-36(47)15-12-25-8-5-9-26(18-25)42-35(46)10-6-16-44(3)4/h5-6,8-10,13-14,18-24H,7,11-12,15-17H2,1-4H3,(H,40,41)(H,42,46)(H,43,47)/b10-6+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide has a molecular weight of 659.79 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-[3-[[5-[[5,5-dimethyl-8-(2-oxopyrrolidin-1-yl)chromeno[4,3-c]pyridin-3-yl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]but-2-enamide is sourced from PubChem (CID 142612081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142612081 — identifiers, structure, computed properties (public domain)

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