(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

C22H28N2O3 — CID 98059611

IUPAC(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCCN1CCN(C(=O)[C@H]2[C@H]3CC[C@@]4(CC(=O)c5cc(C)ccc5O4)[C@@H]32)CC1
InChIInChI=1S/C22H28N2O3/c1-3-23-8-10-24(11-9-23)21(26)19-15-6-7-22(20(15)19)13-17(25)16-12-14(2)4-5-18(16)27-22/h4-5,12,15,19-20H,3,6-11,13H2,1-2H3/t15-,19+,20+,22-/m1/s1
InChIKeyBJTBWWZJRLSGBL-YHQLXQCYSA-N
MW368.48 g/mol
LogP2.52
Rot. Bonds2

About (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one

(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (PubChem CID 98059611) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.

Molecular Properties

Compound Name(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
PubChem CID98059611
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
SMILESCCN1CCN(C(=O)[C@H]2[C@H]3CC[C@@]4(CC(=O)c5cc(C)ccc5O4)[C@@H]32)CC1
InChIInChI=1S/C22H28N2O3/c1-3-23-8-10-24(11-9-23)21(26)19-15-6-7-22(20(15)19)13-17(25)16-12-14(2)4-5-18(16)27-22/h4-5,12,15,19-20H,3,6-11,13H2,1-2H3/t15-,19+,20+,22-/m1/s1
InChIKeyBJTBWWZJRLSGBL-YHQLXQCYSA-N
XLogP2.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1'R,2R,5'R,6'R)-6-methyl-6'-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059600
(1'S,2S,5'S,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827185
(1'R,2R,5'R,6'R)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059717
(1'S,2S,5'S,6'S)-6-methyl-6'-(morpholine-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827184
(1'R,2R,5'R,6'R)-6'-(4-hydroxypiperidine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 98059606
(1'R,2S,5'S,6'S)-6-methyl-6'-(1,4-oxazepane-4-carbonyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124827469
(1'R,2R,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559651
(1'R,2S,5'S,6'R)-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 92559650
6'-(4-acetylpiperazine-1-carbonyl)-6-chlorospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 110213643
(1'S,2S,5'S,6'R)-N-cyclopentyl-6-methyl-4-oxospiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124827820
(1'S,2S,5'S,6'R)-N,6-dimethyl-4-oxo-N-(pyridin-4-ylmethyl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
CID 124827793
(1'S,2S,5'R,6'R)-6'-[(3R)-3-methylpiperidine-1-carbonyl]spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one
CID 124913708

Frequently Asked Questions

What is the IUPAC name of (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The IUPAC name of (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one (CID 98059611) is (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one.
What is the SMILES notation for (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The canonical SMILES for (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is CCN1CCN(C(=O)[C@H]2[C@H]3CC[C@@]4(CC(=O)c5cc(C)ccc5O4)[C@@H]32)CC1.
What is the InChIKey of (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
The InChIKey is BJTBWWZJRLSGBL-YHQLXQCYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-3-23-8-10-24(11-9-23)21(26)19-15-6-7-22(20(15)19)13-17(25)16-12-14(2)4-5-18(16)27-22/h4-5,12,15,19-20H,3,6-11,13H2,1-2H3/t15-,19+,20+,22-/m1/s1.
What are the key properties of (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one?
(1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one has a molecular weight of 368.48 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,5'S,6'S)-6'-(4-ethylpiperazine-1-carbonyl)-6-methylspiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-4-one is sourced from PubChem (CID 98059611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).