sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

C33H39N2NaO4 — CID 160814090

IUPACsodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN(C)C(C)C)ccn1.[Na+]
InChIInChI=1S/C33H40N2O4.Na/c1-20(2)35(4)19-27-16-25(10-12-28(27)24-14-15-34-31(18-24)38-5)29-13-11-22-6-9-26(17-30(22)39-29)32(23-7-8-23)21(3)33(36)37;/h6,9-10,12,14-18,20-21,23,29,32H,7-8,11,13,19H2,1-5H3,(H,36,37);/q;+1/p-1/t21-,29?,32-;/m0./s1
InChIKeyRBVHRFUTFHCBIB-WWPBMYLDSA-M
MW550.68 g/mol
LogP2.55
Rot. Bonds10

About sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate

sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (PubChem CID 160814090) has the molecular formula C33H39N2NaO4 and a molecular weight of 550.68 g/mol. Its IUPAC name is sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Namesodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
PubChem CID160814090
Molecular FormulaC33H39N2NaO4
Molecular Weight550.68 g/mol
Exact Mass550.28
IUPAC Namesodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
SMILESCOc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN(C)C(C)C)ccn1.[Na+]
InChIInChI=1S/C33H40N2O4.Na/c1-20(2)35(4)19-27-16-25(10-12-28(27)24-14-15-34-31(18-24)38-5)29-13-11-22-6-9-26(17-30(22)39-29)32(23-7-8-23)21(3)33(36)37;/h6,9-10,12,14-18,20-21,23,29,32H,7-8,11,13,19H2,1-5H3,(H,36,37);/q;+1/p-1/t21-,29?,32-;/m0./s1
InChIKeyRBVHRFUTFHCBIB-WWPBMYLDSA-M
XLogP2.55
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The IUPAC name of sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate (CID 160814090) is sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate.
What is the SMILES notation for sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The canonical SMILES for sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2CN(C)C(C)C)ccn1.[Na+].
What is the InChIKey of sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
The InChIKey is RBVHRFUTFHCBIB-WWPBMYLDSA-M. The full InChI is InChI=1S/C33H40N2O4.Na/c1-20(2)35(4)19-27-16-25(10-12-28(27)24-14-15-34-31(18-24)38-5)29-13-11-22-6-9-26(17-30(22)39-29)32(23-7-8-23)21(3)33(36)37;/h6,9-10,12,14-18,20-21,23,29,32H,7-8,11,13,19H2,1-5H3,(H,36,37);/q;+1/p-1/t21-,29?,32-;/m0./s1.
What are the key properties of sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate?
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate has a molecular weight of 550.68 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(2-methoxy-4-pyridinyl)-3-[[methyl(propan-2-yl)amino]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate is sourced from PubChem (CID 160814090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).