(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C23H18ClN5O3 — CID 40732117

IUPAC(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C23H18ClN5O3/c1-31-12-17-19-21(28-27-17)32-20(26)16(10-25)23(19)15-4-2-3-5-18(15)29(22(23)30)11-13-6-8-14(24)9-7-13/h2-9H,11-12,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyUYUWFJUYXVUWCI-QHCPKHFHSA-N
MW447.88 g/mol
LogP3.13
Rot. Bonds4

About (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 40732117) has the molecular formula C23H18ClN5O3 and a molecular weight of 447.88 g/mol. Its IUPAC name is (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID40732117
Molecular FormulaC23H18ClN5O3
Molecular Weight447.88 g/mol
Exact Mass447.11
IUPAC Name(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCOCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C23H18ClN5O3/c1-31-12-17-19-21(28-27-17)32-20(26)16(10-25)23(19)15-4-2-3-5-18(15)29(22(23)30)11-13-6-8-14(24)9-7-13/h2-9H,11-12,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKeyUYUWFJUYXVUWCI-QHCPKHFHSA-N
XLogP3.13
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-5-cyano-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-3-yl]acetate
CID 1397928
6-amino-1'-benzyl-3-ethyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 2961924
(4R)-6-amino-3-(methoxymethyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 943442
6-amino-1'-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3480129
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3154828
6-amino-1'-[(4-methylphenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3926707
6-amino-1'-[(3,4-dichlorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 3918089
(4S)-6-amino-1'-[(4-fluorophenyl)methyl]-2'-oxo-3-phenylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1402881
(4R)-6-amino-1'-ethyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 941592
(4S)-6-amino-1'-[(3-fluorophenyl)methyl]-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 1392360
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 23475422
(4S)-6-amino-3-ethyl-2'-oxo-1'-prop-2-enylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
CID 845682

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 40732117) is (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is COCc1[nH]nc2c1[C@@]1(C(=O)N(Cc3ccc(Cl)cc3)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is UYUWFJUYXVUWCI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H18ClN5O3/c1-31-12-17-19-21(28-27-17)32-20(26)16(10-25)23(19)15-4-2-3-5-18(15)29(22(23)30)11-13-6-8-14(24)9-7-13/h2-9H,11-12,26H2,1H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
(4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 447.88 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-1'-[(4-chlorophenyl)methyl]-3-(methoxymethyl)-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 40732117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).