4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile

C38H45ClN8 — CID 155314655

About 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile

4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile (PubChem CID 155314655) has the molecular formula C38H45ClN8 and a molecular weight of 649.29 g/mol. Its IUPAC name is 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile
• PubChem CID: 155314655
• Molecular Formula: C38H45ClN8
• Molecular Weight: 649.29 g/mol
• Exact Mass: 648.35
• IUPAC Name: 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(NC56CC7CC(CC(C7)C5)C6)c(C#N)cnc34)c3ccccc3)nn2)CC1
• InChI: InChI=1S/C38H45ClN8/c1-37(2,3)46-11-9-30(10-12-46)47-23-33(44-45-47)35(27-7-5-4-6-8-27)42-32-17-29(39)16-31-34(28(21-40)22-41-36(31)32)43-38-18-24-13-25(19-38)15-26(14-24)20-38/h4-8,16-17,22-26,30,35,42H,9-15,18-20H2,1-3H3,(H,41,43)/t24?,25?,26?,35-,38?/m0/s1
• InChIKey: JTOQGQCOAWRZRQ-JVPHGRGNSA-N
• XLogP: 8.37
• TPSA: 94.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.29
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile?

The IUPAC name of 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile (CID 155314655) is 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile.

What is the SMILES notation for 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile?

The canonical SMILES for 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile is CC(C)(C)N1CCC(n2cc([C@@H](Nc3cc(Cl)cc4c(NC56CC7CC(CC(C7)C5)C6)c(C#N)cnc34)c3ccccc3)nn2)CC1.

What is the InChIKey of 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile?

The InChIKey is JTOQGQCOAWRZRQ-JVPHGRGNSA-N. The full InChI is InChI=1S/C38H45ClN8/c1-37(2,3)46-11-9-30(10-12-46)47-23-33(44-45-47)35(27-7-5-4-6-8-27)42-32-17-29(39)16-31-34(28(21-40)22-41-36(31)32)43-38-18-24-13-25(19-38)15-26(14-24)20-38/h4-8,16-17,22-26,30,35,42H,9-15,18-20H2,1-3H3,(H,41,43)/t24?,25?,26?,35-,38?/m0/s1.

What are the key properties of 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile?

4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile has a molecular weight of 649.29 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile is sourced from PubChem (CID 155314655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).