3-chloro-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]diazepin-2-amine

C33H43ClN8O — CID 170422917

About 3-chloro-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]diazepin-2-amine

3-chloro-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]diazepin-2-amine (PubChem CID 170422917) has the molecular formula C33H43ClN8O and a molecular weight of 603.22 g/mol. Its IUPAC name is 3-chloro-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]diazepin-2-amine.

Molecular Properties

• Compound Name: 3-chloro-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]diazepin-2-amine
• PubChem CID: 170422917
• Molecular Formula: C33H43ClN8O
• Molecular Weight: 603.22 g/mol
• Exact Mass: 602.32
• IUPAC Name: 3-chloro-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]diazepin-2-amine
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(N)c(Cl)c5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)C1
• InChI: InChI=1S/C33H43ClN8O/c1-22-16-32(11-6-14-41(32)18-22)21-43-31-36-26-17-33(12-5-9-23-8-3-4-10-25(23)33)39(2)19-24(26)30(37-31)40-13-7-15-42-27(20-40)28(34)29(35)38-42/h3-4,8,10,22H,5-7,9,11-21H2,1-2H3,(H2,35,38)/t22-,32+,33+/m1/s1
• InChIKey: AVVGRAPPUBFEET-ZVMHSHCWSA-N
• XLogP: 4.79
• TPSA: 88.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.22
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-chloro-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]diazepin-2-amine?

The IUPAC name of 3-chloro-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]diazepin-2-amine (CID 170422917) is 3-chloro-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]diazepin-2-amine.

What is the SMILES notation for 3-chloro-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]diazepin-2-amine?

The canonical SMILES for 3-chloro-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]diazepin-2-amine is C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(N)c(Cl)c5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)C1.

What is the InChIKey of 3-chloro-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]diazepin-2-amine?

The InChIKey is AVVGRAPPUBFEET-ZVMHSHCWSA-N. The full InChI is InChI=1S/C33H43ClN8O/c1-22-16-32(11-6-14-41(32)18-22)21-43-31-36-26-17-33(12-5-9-23-8-3-4-10-25(23)33)39(2)19-24(26)30(37-31)40-13-7-15-42-27(20-40)28(34)29(35)38-42/h3-4,8,10,22H,5-7,9,11-21H2,1-2H3,(H2,35,38)/t22-,32+,33+/m1/s1.

What are the key properties of 3-chloro-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]diazepin-2-amine?

3-chloro-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]diazepin-2-amine has a molecular weight of 603.22 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-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]diazepin-2-amine is sourced from PubChem (CID 170422917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).