(7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C30H29ClN6O3S — CID 167409964

About (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409964) has the molecular formula C30H29ClN6O3S and a molecular weight of 592.14 g/mol. Its IUPAC name is (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167409964
• Molecular Formula: C30H29ClN6O3S
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.19
• IUPAC Name: (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)CCN2c2c1c(=O)n(-c1c(C)ccnc1C(C)C)c1nc(-c3ccsc3)c(Cl)cc21
• InChI: InChI=1S/C30H29ClN6O3S/c1-6-22(38)35-10-11-36-21(14-35)29(39)34(5)27-26(36)19-13-20(31)24(18-8-12-41-15-18)33-28(19)37(30(27)40)25-17(4)7-9-32-23(25)16(2)3/h6-9,12-13,15-16,21H,1,10-11,14H2,2-5H3/t21-/m1/s1/i5D3
• InChIKey: BXBLTZLVFVZKKG-UVQYGLIPSA-N
• XLogP: 4.77
• TPSA: 91.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409964) is (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is [2H]C([2H])([2H])N1C(=O)[C@H]2CN(C(=O)C=C)CCN2c2c1c(=O)n(-c1c(C)ccnc1C(C)C)c1nc(-c3ccsc3)c(Cl)cc21.

What is the InChIKey of (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is BXBLTZLVFVZKKG-UVQYGLIPSA-N. The full InChI is InChI=1S/C30H29ClN6O3S/c1-6-22(38)35-10-11-36-21(14-35)29(39)34(5)27-26(36)19-13-20(31)24(18-8-12-41-15-18)33-28(19)37(30(27)40)25-17(4)7-9-32-23(25)16(2)3/h6-9,12-13,15-16,21H,1,10-11,14H2,2-5H3/t21-/m1/s1/i5D3.

What are the key properties of (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 592.14 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-chloro-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-15-thiophen-3-yl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).