N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C23H28Cl2N4O3 — CID 161494190

IUPACN-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(NC(CCO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(C[C@H]3CC[C@H](O)C3)nc2C1
InChIInChI=1S/C23H28Cl2N4O3/c24-18-4-2-15(11-19(18)25)20(6-8-30)28-23(32)29-7-5-16-12-26-22(27-21(16)13-29)10-14-1-3-17(31)9-14/h2,4,11-12,14,17,20,30-31H,1,3,5-10,13H2,(H,28,32)/t14-,17-,20?/m0/s1
InChIKeyWFZHGLJERUKVGB-OJIYZUOWSA-N
MW479.41 g/mol
LogP3.68
Rot. Bonds6

About N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 161494190) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID161494190
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC NameN-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESO=C(NC(CCO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(C[C@H]3CC[C@H](O)C3)nc2C1
InChIInChI=1S/C23H28Cl2N4O3/c24-18-4-2-15(11-19(18)25)20(6-8-30)28-23(32)29-7-5-16-12-26-22(27-21(16)13-29)10-14-1-3-17(31)9-14/h2,4,11-12,14,17,20,30-31H,1,3,5-10,13H2,(H,28,32)/t14-,17-,20?/m0/s1
InChIKeyWFZHGLJERUKVGB-OJIYZUOWSA-N
XLogP3.68
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 161494190) is N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C(NC(CCO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(C[C@H]3CC[C@H](O)C3)nc2C1.
What is the InChIKey of N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is WFZHGLJERUKVGB-OJIYZUOWSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c24-18-4-2-15(11-19(18)25)20(6-8-30)28-23(32)29-7-5-16-12-26-22(27-21(16)13-29)10-14-1-3-17(31)9-14/h2,4,11-12,14,17,20,30-31H,1,3,5-10,13H2,(H,28,32)/t14-,17-,20?/m0/s1.
What are the key properties of N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dichlorophenyl)-3-hydroxypropyl]-2-[[(1R,3S)-3-hydroxycyclopentyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 161494190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).