4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile

C29H27ClN8 — CID 140819330

About 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile

4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile (PubChem CID 140819330) has the molecular formula C29H27ClN8 and a molecular weight of 524.05 g/mol. Its IUPAC name is 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile
• PubChem CID: 140819330
• Molecular Formula: C29H27ClN8
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.21
• IUPAC Name: 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile
• SMILES: [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC34CC(C3)C4)c2c1)(C1=CN(C2CC2)NN1)c1cccc(C#N)c1
• InChI: InChI=1S/C29H27ClN8/c30-24-8-21(7-23-26(20(13-32)14-33-28(23)24)34-16-29-9-18(10-29)11-29)35-27(19-3-1-2-17(6-19)12-31)25-15-38(37-36-25)22-4-5-22/h1-3,6-8,14-15,18,22,27,35-37H,4-5,9-11,16H2,(H,33,34)/t18?,27-,29?/m1/s1/i27D
• InChIKey: AJGTWIJCXWPJCW-QFENIVPBSA-N
• XLogP: 5.33
• TPSA: 111.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

The IUPAC name of 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile (CID 140819330) is 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

The canonical SMILES for 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile is [2H][C@](Nc1cc(Cl)c2ncc(C#N)c(NCC34CC(C3)C4)c2c1)(C1=CN(C2CC2)NN1)c1cccc(C#N)c1.

What is the InChIKey of 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

The InChIKey is AJGTWIJCXWPJCW-QFENIVPBSA-N. The full InChI is InChI=1S/C29H27ClN8/c30-24-8-21(7-23-26(20(13-32)14-33-28(23)24)34-16-29-9-18(10-29)11-29)35-27(19-3-1-2-17(6-19)12-31)25-15-38(37-36-25)22-4-5-22/h1-3,6-8,14-15,18,22,27,35-37H,4-5,9-11,16H2,(H,33,34)/t18?,27-,29?/m1/s1/i27D.

What are the key properties of 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile?

4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile has a molecular weight of 524.05 g/mol, XLogP of 5.33, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-bicyclo[1.1.1]pentanylmethylamino)-8-chloro-6-[[(R)-(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 140819330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).