4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

C32H37ClN6O2 — CID 142119227

About 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 142119227) has the molecular formula C32H37ClN6O2 and a molecular weight of 573.14 g/mol. Its IUPAC name is 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• PubChem CID: 142119227
• Molecular Formula: C32H37ClN6O2
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.27
• IUPAC Name: 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• SMILES: C=C1C=C(CN2CCOCC2)c2cc(Cl)ccc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)C1N/C=C\C
• InChI: InChI=1S/C32H37ClN6O2/c1-3-10-35-30-23(2)19-25(22-37-15-17-41-18-16-37)29-20-26(33)6-9-28(29)31(30)38-11-13-39(14-12-38)32(40)36-27-7-4-24(21-34)5-8-27/h3-10,19-20,30-31,35H,2,11-18,22H2,1H3,(H,36,40)/b10-3-
• InChIKey: ZANLUNMCYGIDQB-KMKOMSMNSA-N
• XLogP: 4.88
• TPSA: 83.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 142119227) is 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is C=C1C=C(CN2CCOCC2)c2cc(Cl)ccc2C(N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)C1N/C=C\C.

What is the InChIKey of 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The InChIKey is ZANLUNMCYGIDQB-KMKOMSMNSA-N. The full InChI is InChI=1S/C32H37ClN6O2/c1-3-10-35-30-23(2)19-25(22-37-15-17-41-18-16-37)29-20-26(33)6-9-28(29)31(30)38-11-13-39(14-12-38)32(40)36-27-7-4-24(21-34)5-8-27/h3-10,19-20,30-31,35H,2,11-18,22H2,1H3,(H,36,40)/b10-3-.

What are the key properties of 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 573.14 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-7-methylidene-9-(morpholin-4-ylmethyl)-6-[[(Z)-prop-1-enyl]amino]-5,6-dihydrobenzo[7]annulen-5-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 142119227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).