(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one

C30H40N2O3 — CID 71726572

IUPAC(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C30H40N2O3/c1-2-21-12-13-28-24(17-21)26(19-30(35-28)14-7-15-30)31-20-27(33)25-18-23-10-6-9-22(16-23)8-4-3-5-11-29(34)32-25/h6,9-10,12-13,16-17,25-27,31,33H,2-5,7-8,11,14-15,18-20H2,1H3,(H,32,34)/t25-,26-,27+/m0/s1
InChIKeyNBQYLPUAIAOJMA-GMQQYTKMSA-N
MW476.66 g/mol
LogP4.79
Rot. Bonds5

About (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one

(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one (PubChem CID 71726572) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one
PubChem CID71726572
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one
SMILESCCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCC(=O)N1)CC1(CCC1)O2
InChIInChI=1S/C30H40N2O3/c1-2-21-12-13-28-24(17-21)26(19-30(35-28)14-7-15-30)31-20-27(33)25-18-23-10-6-9-22(16-23)8-4-3-5-11-29(34)32-25/h6,9-10,12-13,16-17,25-27,31,33H,2-5,7-8,11,14-15,18-20H2,1H3,(H,32,34)/t25-,26-,27+/m0/s1
InChIKeyNBQYLPUAIAOJMA-GMQQYTKMSA-N
XLogP4.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one with MolForge

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Related Compounds

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[(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((3S,4S)-3-hydroxy-chroman-4-ylcarbamoyl)-5-phenyl-pentyl]-carbamic acid tert-butyl ester
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(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[10.3.1]hexadeca-1(16),12,14-Trien-5-One
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(12s)-12-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-1,13-Diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-Pentaene-14,18-Dione
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(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[11.3.1]heptadeca-1(17),13,15-Trien-5-One
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CID 44333212
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-6-[[(3R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one?
The IUPAC name of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one (CID 71726572) is (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one.
What is the SMILES notation for (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one?
The canonical SMILES for (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCC(=O)N1)CC1(CCC1)O2.
What is the InChIKey of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one?
The InChIKey is NBQYLPUAIAOJMA-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-2-21-12-13-28-24(17-21)26(19-30(35-28)14-7-15-30)31-20-27(33)25-18-23-10-6-9-22(16-23)8-4-3-5-11-29(34)32-25/h6,9-10,12-13,16-17,25-27,31,33H,2-5,7-8,11,14-15,18-20H2,1H3,(H,32,34)/t25-,26-,27+/m0/s1.
What are the key properties of (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one?
(3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one has a molecular weight of 476.66 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-2-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-1-hydroxyethyl]-4-azabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-5-one is sourced from PubChem (CID 71726572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).