(3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

C23H17Cl2N9O — CID 71610022

IUPAC(3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESNc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)cn1
InChIInChI=1S/C23H17Cl2N9O/c24-14-2-4-17(33-11-28-31-32-33)16(9-14)13-7-15-3-5-18(34(15)20(35)8-13)23-29-21(22(25)30-23)12-1-6-19(26)27-10-12/h1-2,4,6-11,18H,3,5H2,(H2,26,27)(H,29,30)/t18-/m0/s1
InChIKeyRYBNRCILNRLUPI-SFHVURJKSA-N
MW506.36 g/mol
LogP3.70
Rot. Bonds4

About (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

(3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (PubChem CID 71610022) has the molecular formula C23H17Cl2N9O and a molecular weight of 506.36 g/mol. Its IUPAC name is (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
PubChem CID71610022
Molecular FormulaC23H17Cl2N9O
Molecular Weight506.36 g/mol
Exact Mass505.09
IUPAC Name(3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESNc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)cn1
InChIInChI=1S/C23H17Cl2N9O/c24-14-2-4-17(33-11-28-31-32-33)16(9-14)13-7-15-3-5-18(34(15)20(35)8-13)23-29-21(22(25)30-23)12-1-6-19(26)27-10-12/h1-2,4,6-11,18H,3,5H2,(H2,26,27)(H,29,30)/t18-/m0/s1
InChIKeyRYBNRCILNRLUPI-SFHVURJKSA-N
XLogP3.70
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (CID 71610022) is (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is Nc1ccc(-c2nc([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]c2Cl)cn1.
What is the InChIKey of (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is RYBNRCILNRLUPI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H17Cl2N9O/c24-14-2-4-17(33-11-28-31-32-33)16(9-14)13-7-15-3-5-18(34(15)20(35)8-13)23-29-21(22(25)30-23)12-1-6-19(26)27-10-12/h1-2,4,6-11,18H,3,5H2,(H2,26,27)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
(3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 506.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(6-amino-3-pyridinyl)-5-chloro-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 71610022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).