CID 71720636

C42H43N5O4 — CID 71720636

IUPAC—
SMILESCc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O
InChIInChI=1S/C42H43N5O4/c1-26-10-2-3-11-27(26)20-28-24-45(36(48)22-29-21-30-12-8-18-46(30)41(29)32-14-4-6-16-34(32)43-38(41)50)25-40(37(28)49)23-31-13-9-19-47(31)42(40)33-15-5-7-17-35(33)44-39(42)51/h2-7,10-11,14-17,20,29-31H,8-9,12-13,18-19,21-25H2,1H3,(H,43,50)(H,44,51)/b28-20+/t29-,30-,31-,40+,41-,42+/m1/s1
InChIKeyJLNJZGPYRYXGAE-IFFGZHMQSA-N
MW681.84 g/mol
LogP5.21
Rot. Bonds3

About CID 71720636

CID 71720636 (PubChem CID 71720636) has the molecular formula C42H43N5O4 and a molecular weight of 681.84 g/mol.

Molecular Properties

Compound NameCID 71720636
PubChem CID71720636
Molecular FormulaC42H43N5O4
Molecular Weight681.84 g/mol
Exact Mass681.33
IUPAC Name—
SMILESCc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O
InChIInChI=1S/C42H43N5O4/c1-26-10-2-3-11-27(26)20-28-24-45(36(48)22-29-21-30-12-8-18-46(30)41(29)32-14-4-6-16-34(32)43-38(41)50)25-40(37(28)49)23-31-13-9-19-47(31)42(40)33-15-5-7-17-35(33)44-39(42)51/h2-7,10-11,14-17,20,29-31H,8-9,12-13,18-19,21-25H2,1H3,(H,43,50)(H,44,51)/b28-20+/t29-,30-,31-,40+,41-,42+/m1/s1
InChIKeyJLNJZGPYRYXGAE-IFFGZHMQSA-N
XLogP5.21
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 25108226
CID 25108226
(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
(5R,6S,8R)-6-(piperazine-1-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163315487
CID 171346236
CID 171346236
(5R,6R,8R)-6-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163306913
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
(2R,3R,8R)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163312369
(2S,3R,8R)-N-(4-methylcyclohexyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 164695936
(5R,6R,8R)-6-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307955
(2S,3R,8R)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163315077
N-[(2-ethoxyphenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 22553733
(5R,6S,8R)-6-(4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carbonyl)spiro[1,2,3,6,7,8-hexahydropyrrolizine-5,3'-1H-indole]-2'-one
CID 163307041

Frequently Asked Questions

What is the IUPAC name of CID 71720636?
The IUPAC name of CID 71720636 (CID 71720636) is not available.
What is the SMILES notation for CID 71720636?
The canonical SMILES for CID 71720636 is Cc1ccccc1/C=C1\CN(C(=O)C[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2ccccc23)C[C@@]2(C[C@H]3CCCN3[C@@]23C(=O)Nc2ccccc23)C1=O.
What is the InChIKey of CID 71720636?
The InChIKey is JLNJZGPYRYXGAE-IFFGZHMQSA-N. The full InChI is InChI=1S/C42H43N5O4/c1-26-10-2-3-11-27(26)20-28-24-45(36(48)22-29-21-30-12-8-18-46(30)41(29)32-14-4-6-16-34(32)43-38(41)50)25-40(37(28)49)23-31-13-9-19-47(31)42(40)33-15-5-7-17-35(33)44-39(42)51/h2-7,10-11,14-17,20,29-31H,8-9,12-13,18-19,21-25H2,1H3,(H,43,50)(H,44,51)/b28-20+/t29-,30-,31-,40+,41-,42+/m1/s1.
What are the key properties of CID 71720636?
CID 71720636 has a molecular weight of 681.84 g/mol, XLogP of 5.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71720636 is sourced from PubChem (CID 71720636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).