3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C37H47N9O2 — CID 170422934

About 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 170422934) has the molecular formula C37H47N9O2 and a molecular weight of 649.84 g/mol. Its IUPAC name is 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 170422934
• Molecular Formula: C37H47N9O2
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.39
• IUPAC Name: 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)c(C#N)c5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)C1
• InChI: InChI=1S/C37H47N9O2/c1-25-18-36(13-8-16-45(36)21-25)24-48-35-39-30-19-37(14-7-11-26-10-5-6-12-29(26)37)43(4)22-28(30)33(40-35)44-15-9-17-46-31(23-44)27(20-38)32(41-46)34(47)42(2)3/h5-6,10,12,25H,7-9,11,13-19,21-24H2,1-4H3/t25-,36+,37+/m1/s1
• InChIKey: HTBWPMWPMKAHCT-MSNCPDDASA-N
• XLogP: 4.13
• TPSA: 106.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 170422934) is 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)c(C#N)c5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)C1.

What is the InChIKey of 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is HTBWPMWPMKAHCT-MSNCPDDASA-N. The full InChI is InChI=1S/C37H47N9O2/c1-25-18-36(13-8-16-45(36)21-25)24-48-35-39-30-19-37(14-7-11-26-10-5-6-12-29(26)37)43(4)22-28(30)33(40-35)44-15-9-17-46-31(23-44)27(20-38)32(41-46)34(47)42(2)3/h5-6,10,12,25H,7-9,11,13-19,21-24H2,1-4H3/t25-,36+,37+/m1/s1.

What are the key properties of 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 649.84 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N,N-dimethyl-5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 170422934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).