(3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one

C38H33ClN10O3 — CID 118106133

IUPAC(3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)cn2)cc1
InChIInChI=1S/C38H33ClN10O3/c1-51-30-9-3-24(4-10-30)21-47(22-25-5-11-31(52-2)12-6-25)38-41-18-27(19-42-38)33-20-40-37(44-33)35-14-8-29-15-26(16-36(50)49(29)35)32-17-28(39)7-13-34(32)48-23-43-45-46-48/h3-7,9-13,15-20,23,35H,8,14,21-22H2,1-2H3,(H,40,44)/t35-/m0/s1
InChIKeyICOSEUSBYDSTQG-DHUJRADRSA-N
MW713.20 g/mol
LogP6.08
Rot. Bonds11

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

(3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (PubChem CID 118106133) has the molecular formula C38H33ClN10O3 and a molecular weight of 713.20 g/mol. Its IUPAC name is (3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-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-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
PubChem CID118106133
Molecular FormulaC38H33ClN10O3
Molecular Weight713.20 g/mol
Exact Mass712.24
IUPAC Name(3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)cn2)cc1
InChIInChI=1S/C38H33ClN10O3/c1-51-30-9-3-24(4-10-30)21-47(22-25-5-11-31(52-2)12-6-25)38-41-18-27(19-42-38)33-20-40-37(44-33)35-14-8-29-15-26(16-36(50)49(29)35)32-17-28(39)7-13-34(32)48-23-43-45-46-48/h3-7,9-13,15-20,23,35H,8,14,21-22H2,1-2H3,(H,40,44)/t35-/m0/s1
InChIKeyICOSEUSBYDSTQG-DHUJRADRSA-N
XLogP6.08
TPSA141.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.20
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-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-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-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-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one (CID 118106133) is (3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-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-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-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-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2ncc(-c3cnc([C@@H]4CCc5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)cn2)cc1.
What is the InChIKey of (3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
The InChIKey is ICOSEUSBYDSTQG-DHUJRADRSA-N. The full InChI is InChI=1S/C38H33ClN10O3/c1-51-30-9-3-24(4-10-30)21-47(22-25-5-11-31(52-2)12-6-25)38-41-18-27(19-42-38)33-20-40-37(44-33)35-14-8-29-15-26(16-36(50)49(29)35)32-17-28(39)7-13-34(32)48-23-43-45-46-48/h3-7,9-13,15-20,23,35H,8,14,21-22H2,1-2H3,(H,40,44)/t35-/m0/s1.
What are the key properties of (3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one?
(3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one has a molecular weight of 713.20 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]-1H-imidazol-2-yl]-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dihydro-1H-indolizin-5-one is sourced from PubChem (CID 118106133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).