tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate

C24H31N3O3 — CID 137387091

IUPACtert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C24H31N3O3/c1-23(2,3)30-22(29)26-15-8-10-24(11-9-15)12-18(21(24)28)20-17-7-5-4-6-16(17)19-13-25-14-27(19)20/h4-7,13-15,18,20-21,28H,8-12H2,1-3H3,(H,26,29)/t15?,18-,20+,21-,24?/m0/s1
InChIKeyRDMVPURKGQFQNF-STGWIBOHSA-N
MW409.53 g/mol
LogP4.29
Rot. Bonds2

About tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate

tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate (PubChem CID 137387091) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate
PubChem CID137387091
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nametert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O
InChIInChI=1S/C24H31N3O3/c1-23(2,3)30-22(29)26-15-8-10-24(11-9-15)12-18(21(24)28)20-17-7-5-4-6-16(17)19-13-25-14-27(19)20/h4-7,13-15,18,20-21,28H,8-12H2,1-3H3,(H,26,29)/t15?,18-,20+,21-,24?/m0/s1
InChIKeyRDMVPURKGQFQNF-STGWIBOHSA-N
XLogP4.29
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-hydroxy-3-(5H-imidazo[5,1-a]isoindol-5-yl)-8-azaspiro[4.5]decan-8-yl]sulfonyl]carbamate
CID 146484739
tert-butyl N-[3-hydroxy-2-[7-methyl-6-[(Z)-prop-1-enyl]-5H-pyrrolo[1,2-c]imidazol-5-yl]spiro[3.5]nonan-7-yl]carbamate
CID 137387113
tert-butyl 2'-hydroxy-3'-(5H-imidazo[5,1-a]isoindol-5-yl)spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylate
CID 137387145
(6S,7S)-7-hydroxy-6-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 137405962
(2R,3R)-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-oxaspiro[3.5]nonan-3-ol
CID 137405685
(2R,3S)-7-ethylsulfonyl-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonan-3-ol
CID 129296784
1-[4-[(2S,3R)-3-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-azaspiro[3.5]nonane-7-carbonyl]piperidin-1-yl]ethanone
CID 146484752
(2S,3R)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide;(2R,3S)-3-hydroxy-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 157198361
(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-7-azaspiro[3.5]nonane-7-sulfonamide
CID 129296451
2-(5H-imidazo[5,1-a]isoindol-5-yl)-7-(oxetan-3-ylsulfanyl)-7-azaspiro[3.5]nonan-3-ol
CID 142510327
(5S,6R)-5-hydroxy-6-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-azaspiro[3.4]octane-2-carboxylic acid
CID 146484794
(2'S,3'S)-2'-hydroxy-3'-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3-azabicyclo[3.2.1]octane-8,1'-cyclobutane]-3-carboxylic acid
CID 146484848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate (CID 137387091) is tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate is CC(C)(C)OC(=O)NC1CCC2(CC1)C[C@@H]([C@H]1c3ccccc3-c3cncn31)[C@@H]2O.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate?
The InChIKey is RDMVPURKGQFQNF-STGWIBOHSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-23(2,3)30-22(29)26-15-8-10-24(11-9-15)12-18(21(24)28)20-17-7-5-4-6-16(17)19-13-25-14-27(19)20/h4-7,13-15,18,20-21,28H,8-12H2,1-3H3,(H,26,29)/t15?,18-,20+,21-,24?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate?
tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate has a molecular weight of 409.53 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-hydroxy-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]spiro[3.5]nonan-7-yl]carbamate is sourced from PubChem (CID 137387091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).