(3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

C33H34N2O3 — CID 23777612

IUPAC(3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@H](c2ccc(CO)cc2)N1C1CCCCC1
InChIInChI=1S/C33H34N2O3/c36-21-22-14-16-23(17-15-22)30-33(20-24-8-4-7-13-29(24)34(32(33)38)26-18-19-26)28-12-6-5-11-27(28)31(37)35(30)25-9-2-1-3-10-25/h4-8,11-17,25-26,30,36H,1-3,9-10,18-21H2/t30-,33-/m0/s1
InChIKeyYXMXPXISQJZDNM-DITALETJSA-N
MW506.65 g/mol
LogP5.70
Rot. Bonds4

About (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

(3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23777612) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

Compound Name(3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23777612
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name(3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@H](c2ccc(CO)cc2)N1C1CCCCC1
InChIInChI=1S/C33H34N2O3/c36-21-22-14-16-23(17-15-22)30-33(20-24-8-4-7-13-29(24)34(32(33)38)26-18-19-26)28-12-6-5-11-27(28)31(37)35(30)25-9-2-1-3-10-25/h4-8,11-17,25-26,30,36H,1-3,9-10,18-21H2/t30-,33-/m0/s1
InChIKeyYXMXPXISQJZDNM-DITALETJSA-N
XLogP5.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The IUPAC name of (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23777612) is (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.
What is the SMILES notation for (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The canonical SMILES for (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is O=C1c2ccccc2[C@@]2(Cc3ccccc3N(C3CC3)C2=O)[C@H](c2ccc(CO)cc2)N1C1CCCCC1.
What is the InChIKey of (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is YXMXPXISQJZDNM-DITALETJSA-N. The full InChI is InChI=1S/C33H34N2O3/c36-21-22-14-16-23(17-15-22)30-33(20-24-8-4-7-13-29(24)34(32(33)38)26-18-19-26)28-12-6-5-11-27(28)31(37)35(30)25-9-2-1-3-10-25/h4-8,11-17,25-26,30,36H,1-3,9-10,18-21H2/t30-,33-/m0/s1.
What are the key properties of (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 506.65 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-cyclohexyl-1'-cyclopropyl-3-[4-(hydroxymethyl)phenyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23777612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).