N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

C37H46N8O2 — CID 176538283

About N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 176538283) has the molecular formula C37H46N8O2 and a molecular weight of 634.83 g/mol. Its IUPAC name is N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 176538283
• Molecular Formula: C37H46N8O2
• Molecular Weight: 634.83 g/mol
• Exact Mass: 634.37
• IUPAC Name: N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N/C2=N/C=C\C(c3ccc4c(cnn4C)c3)=C=CC2)c(OC)cc1N1CCC(N2C[C@@H](C)N(C)[C@@H](C)C2)CC1
• InChI: InChI=1S/C37H46N8O2/c1-7-37(46)41-31-20-32(40-36-10-8-9-27(13-16-38-36)28-11-12-33-29(19-28)22-39-43(33)5)35(47-6)21-34(31)44-17-14-30(15-18-44)45-23-25(2)42(4)26(3)24-45/h7-8,11-13,16,19-22,25-26,30H,1,10,14-15,17-18,23-24H2,2-6H3,(H,38,40)(H,41,46)/b16-13-/t9?,25-,26+
• InChIKey: YBAXIZKDVFKCNN-VTAMTIHXSA-N
• XLogP: 5.67
• TPSA: 90.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.83
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide (CID 176538283) is N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N/C2=N/C=C\C(c3ccc4c(cnn4C)c3)=C=CC2)c(OC)cc1N1CCC(N2C[C@@H](C)N(C)[C@@H](C)C2)CC1.

What is the InChIKey of N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is YBAXIZKDVFKCNN-VTAMTIHXSA-N. The full InChI is InChI=1S/C37H46N8O2/c1-7-37(46)41-31-20-32(40-36-10-8-9-27(13-16-38-36)28-11-12-33-29(19-28)22-39-43(33)5)35(47-6)21-34(31)44-17-14-30(15-18-44)45-23-25(2)42(4)26(3)24-45/h7-8,11-13,16,19-22,25-26,30H,1,10,14-15,17-18,23-24H2,2-6H3,(H,38,40)(H,41,46)/b16-13-/t9?,25-,26+.

What are the key properties of N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 634.83 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[(7Z)-6-(1-methylindazol-5-yl)-1-azacycloocta-1,4,5,7-tetraen-2-yl]amino]-2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 176538283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).