2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

C31H40N6O — CID 172756879

IUPAC2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCC2(CCCc4ccccc42)C3)CCN1
InChIInChI=1S/C31H40N6O/c32-15-10-24-21-36(19-16-33-24)28-25-9-14-30(11-3-7-23-6-1-2-8-26(23)30)20-27(25)34-29(35-28)38-22-31-12-4-17-37(31)18-5-13-31/h1-2,6,8,24,33H,3-5,7,9-14,16-22H2/t24-,30?/m0/s1
InChIKeyLDJKOSKCAAXZEJ-YJJLJQPASA-N
MW512.70 g/mol
LogP3.94
Rot. Bonds5

About 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 172756879) has the molecular formula C31H40N6O and a molecular weight of 512.70 g/mol. Its IUPAC name is 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
PubChem CID172756879
Molecular FormulaC31H40N6O
Molecular Weight512.70 g/mol
Exact Mass512.33
IUPAC Name2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCC2(CCCc4ccccc42)C3)CCN1
InChIInChI=1S/C31H40N6O/c32-15-10-24-21-36(19-16-33-24)28-25-9-14-30(11-3-7-23-6-1-2-8-26(23)30)20-27(25)34-29(35-28)38-22-31-12-4-17-37(31)18-5-13-31/h1-2,6,8,24,33H,3-5,7,9-14,16-22H2/t24-,30?/m0/s1
InChIKeyLDJKOSKCAAXZEJ-YJJLJQPASA-N
XLogP3.94
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile with MolForge

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Related Compounds

2-[(2S)-4-[6-hydroxy-2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 172703505
4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[1H-acenaphthylene-2,7'-6,8-dihydro-5H-quinazoline]
CID 172782612
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 164519908
2-[(2S)-4-[(3S)-8-fluoro-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 155336751
tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172737347
2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5'-methyl-6'-oxospiro[2,3-dihydro-1H-naphthalene-4,7'-8H-pyrido[3,2-d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
CID 167122612
2-[(2S)-4-[7-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 157023493
2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170439019
4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]
CID 172825082
[(1R,5S)-3-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyanamide
CID 169145337
2-[(2S)-4-[6-hydroxy-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-methylpiperazin-2-yl]acetonitrile
CID 172685252
(4S)-4'-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
CID 176703694

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (CID 172756879) is 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCC2(CCCc4ccccc42)C3)CCN1.
What is the InChIKey of 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
The InChIKey is LDJKOSKCAAXZEJ-YJJLJQPASA-N. The full InChI is InChI=1S/C31H40N6O/c32-15-10-24-21-36(19-16-33-24)28-25-9-14-30(11-3-7-23-6-1-2-8-26(23)30)20-27(25)34-29(35-28)38-22-31-12-4-17-37(31)18-5-13-31/h1-2,6,8,24,33H,3-5,7,9-14,16-22H2/t24-,30?/m0/s1.
What are the key properties of 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 512.70 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2'-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 172756879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).