2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H41ClN6O3S — CID 155336169

IUPAC2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2cc(Cl)ccc2CS4)CC1CC#N
InChIInChI=1S/C31H41ClN6O3S/c1-3-26(39)38-14-13-37(17-23(38)9-11-33)29-25-8-10-31(16-21-15-22(32)7-6-20(21)19-42-31)28(40)27(25)34-30(35-29)41-18-24-5-4-12-36(24)2/h3,6-7,15,23-25,27,29-30,34-35H,1,4-5,8-10,12-14,16-19H2,2H3/t23?,24?,25?,27?,29?,30?,31-/m1/s1
InChIKeyWRMQQULLBVZLHA-HHLAFNADSA-N
MW613.23 g/mol
LogP2.74
Rot. Bonds6

About 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336169) has the molecular formula C31H41ClN6O3S and a molecular weight of 613.23 g/mol. Its IUPAC name is 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID155336169
Molecular FormulaC31H41ClN6O3S
Molecular Weight613.23 g/mol
Exact Mass612.26
IUPAC Name2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2cc(Cl)ccc2CS4)CC1CC#N
InChIInChI=1S/C31H41ClN6O3S/c1-3-26(39)38-14-13-37(17-23(38)9-11-33)29-25-8-10-31(16-21-15-22(32)7-6-20(21)19-42-31)28(40)27(25)34-30(35-29)41-18-24-5-4-12-36(24)2/h3,6-7,15,23-25,27,29-30,34-35H,1,4-5,8-10,12-14,16-19H2,2H3/t23?,24?,25?,27?,29?,30?,31-/m1/s1
InChIKeyWRMQQULLBVZLHA-HHLAFNADSA-N
XLogP2.74
TPSA100.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.23
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336169) is 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(C2NC(OCC3CCCN3C)NC3C(=O)[C@@]4(CCC32)Cc2cc(Cl)ccc2CS4)CC1CC#N.
What is the InChIKey of 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is WRMQQULLBVZLHA-HHLAFNADSA-N. The full InChI is InChI=1S/C31H41ClN6O3S/c1-3-26(39)38-14-13-37(17-23(38)9-11-33)29-25-8-10-31(16-21-15-22(32)7-6-20(21)19-42-31)28(40)27(25)34-30(35-29)41-18-24-5-4-12-36(24)2/h3,6-7,15,23-25,27,29-30,34-35H,1,4-5,8-10,12-14,16-19H2,2H3/t23?,24?,25?,27?,29?,30?,31-/m1/s1.
What are the key properties of 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 613.23 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7R)-6'-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxospiro[1,2,3,4,4a,5,6,8a-octahydroquinazoline-7,3'-1,4-dihydroisothiochromene]-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).