N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C35H47N9O2 — CID 146498511

About N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 146498511) has the molecular formula C35H47N9O2 and a molecular weight of 625.82 g/mol. Its IUPAC name is N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 146498511
• Molecular Formula: C35H47N9O2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.39
• IUPAC Name: N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N/C(=C/C(=N\C)c2ccc3c(cnn3C)c2)N=C)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1
• InChI: InChI=1S/C35H47N9O2/c1-8-35(45)40-29-20-30(39-34(37-5)21-28(36-4)25-9-10-31-26(19-25)23-38-41(31)6)33(46-7)22-32(29)44-13-11-27(12-14-44)43-17-15-42(16-18-43)24(2)3/h8-10,19-24,27,39H,1,5,11-18H2,2-4,6-7H3,(H,40,45)/b34-21+,36-28+
• InChIKey: LFUVANDJDSQNMU-CKLRCBIMSA-N
• XLogP: 4.77
• TPSA: 102.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 146498511) is N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N/C(=C/C(=N\C)c2ccc3c(cnn3C)c2)N=C)c(OC)cc1N1CCC(N2CCN(C(C)C)CC2)CC1.

What is the InChIKey of N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is LFUVANDJDSQNMU-CKLRCBIMSA-N. The full InChI is InChI=1S/C35H47N9O2/c1-8-35(45)40-29-20-30(39-34(37-5)21-28(36-4)25-9-10-31-26(19-25)23-38-41(31)6)33(46-7)22-32(29)44-13-11-27(12-14-44)43-17-15-42(16-18-43)24(2)3/h8-10,19-24,27,39H,1,5,11-18H2,2-4,6-7H3,(H,40,45)/b34-21+,36-28+.

What are the key properties of N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 625.82 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[(Z)-1-(methylideneamino)-3-methylimino-3-(1-methylindazol-5-yl)prop-1-enyl]amino]-2-[4-(4-propan-2-ylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146498511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).