(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

C23H25N3O3 — CID 163305639

IUPAC(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-29-17-10-8-15(9-11-17)14-24-21(27)19-13-16-5-4-12-26(16)23(19)18-6-2-3-7-20(18)25-22(23)28/h2-3,6-11,16,19H,4-5,12-14H2,1H3,(H,24,27)(H,25,28)/t16-,19-,23+/m1/s1
InChIKeyPJJHIZFRHDBSNB-HFXUHXBXSA-N
MW391.47 g/mol
LogP2.64
Rot. Bonds4

About (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (PubChem CID 163305639) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
PubChem CID163305639
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C23H25N3O3/c1-29-17-10-8-15(9-11-17)14-24-21(27)19-13-16-5-4-12-26(16)23(19)18-6-2-3-7-20(18)25-22(23)28/h2-3,6-11,16,19H,4-5,12-14H2,1H3,(H,24,27)(H,25,28)/t16-,19-,23+/m1/s1
InChIKeyPJJHIZFRHDBSNB-HFXUHXBXSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorophenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 46274187
(2S,3R,8R)-N-[2-(4-fluorophenyl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318712
N-[(2-ethoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553733
(2S,3R,8R)-2'-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]spiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163304744
(2S,3R,8R)-N-[(2-amino-3-pyridinyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164699982
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
methyl 2-[[(2S,3S,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate
CID 83283948
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate
CID 156585744
(2S,3R,8R)-7'-chloro-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 40920404
formic acid;(2R,3R,8R)-N-(2-morpholin-4-ylethyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 166599469
(2R,3R,8R)-N-(2-hydroxyethyl)-N-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163306683

Frequently Asked Questions

What is the IUPAC name of (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The IUPAC name of (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (CID 163305639) is (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.
What is the SMILES notation for (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The canonical SMILES for (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is COc1ccc(CNC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The InChIKey is PJJHIZFRHDBSNB-HFXUHXBXSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-29-17-10-8-15(9-11-17)14-24-21(27)19-13-16-5-4-12-26(16)23(19)18-6-2-3-7-20(18)25-22(23)28/h2-3,6-11,16,19H,4-5,12-14H2,1H3,(H,24,27)(H,25,28)/t16-,19-,23+/m1/s1.
What are the key properties of (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
(2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8R)-N-[(4-methoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is sourced from PubChem (CID 163305639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).