6-[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-yl]-1H-pyridin-2-one

C38H46N8O2 — CID 174154301

IUPAC6-[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-yl]-1H-pyridin-2-one
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(-c6cccc(=O)[nH]6)cc5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)C1
InChIInChI=1S/C38H46N8O2/c1-26-20-37(14-7-17-45(37)22-26)25-48-36-40-33-21-38(15-6-10-27-9-3-4-11-30(27)38)43(2)24-29(33)35(41-36)44-16-8-18-46-28(23-44)19-32(42-46)31-12-5-13-34(47)39-31/h3-5,9,11-13,19,26H,6-8,10,14-18,20-25H2,1-2H3,(H,39,47)/t26-,37+,38+/m1/s1
InChIKeyCBFZMEXUFZPMRS-PEYKVECWSA-N
MW646.84 g/mol
LogP4.91
Rot. Bonds5

About 6-[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-yl]-1H-pyridin-2-one

6-[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-yl]-1H-pyridin-2-one (PubChem CID 174154301) has the molecular formula C38H46N8O2 and a molecular weight of 646.84 g/mol. Its IUPAC name is 6-[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-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[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-yl]-1H-pyridin-2-one
PubChem CID174154301
Molecular FormulaC38H46N8O2
Molecular Weight646.84 g/mol
Exact Mass646.37
IUPAC Name6-[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-yl]-1H-pyridin-2-one
SMILESC[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(-c6cccc(=O)[nH]6)cc5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)C1
InChIInChI=1S/C38H46N8O2/c1-26-20-37(14-7-17-45(37)22-26)25-48-36-40-33-21-38(15-6-10-27-9-3-4-11-30(27)38)43(2)24-29(33)35(41-36)44-16-8-18-46-28(23-44)19-32(42-46)31-12-5-13-34(47)39-31/h3-5,9,11-13,19,26H,6-8,10,14-18,20-25H2,1-2H3,(H,39,47)/t26-,37+,38+/m1/s1
InChIKeyCBFZMEXUFZPMRS-PEYKVECWSA-N
XLogP4.91
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[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-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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-yl]-1H-pyridin-2-one?
The IUPAC name of 6-[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-yl]-1H-pyridin-2-one (CID 174154301) is 6-[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-yl]-1H-pyridin-2-one.
What is the SMILES notation for 6-[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-yl]-1H-pyridin-2-one?
The canonical SMILES for 6-[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-yl]-1H-pyridin-2-one is C[C@H]1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(-c6cccc(=O)[nH]6)cc5C4)n2)CN(C)[C@@]2(CCCc4ccccc42)C3)C1.
What is the InChIKey of 6-[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-yl]-1H-pyridin-2-one?
The InChIKey is CBFZMEXUFZPMRS-PEYKVECWSA-N. The full InChI is InChI=1S/C38H46N8O2/c1-26-20-37(14-7-17-45(37)22-26)25-48-36-40-33-21-38(15-6-10-27-9-3-4-11-30(27)38)43(2)24-29(33)35(41-36)44-16-8-18-46-28(23-44)19-32(42-46)31-12-5-13-34(47)39-31/h3-5,9,11-13,19,26H,6-8,10,14-18,20-25H2,1-2H3,(H,39,47)/t26-,37+,38+/m1/s1.
What are the key properties of 6-[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-yl]-1H-pyridin-2-one?
6-[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-yl]-1H-pyridin-2-one has a molecular weight of 646.84 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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-yl]-1H-pyridin-2-one is sourced from PubChem (CID 174154301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).