acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide

C23H39N5O6 — CID 155939621

IUPACacetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCC(=O)O.CC(=O)O.CCCO[C@@H]1C[C@@H](C(=O)NCc2ncc3c(n2)CCN(C)C3)CC[C@H]1N
InChIInChI=1S/C19H31N5O2.2C2H4O2/c1-3-8-26-17-9-13(4-5-15(17)20)19(25)22-11-18-21-10-14-12-24(2)7-6-16(14)23-18;2*1-2(3)4/h10,13,15,17H,3-9,11-12,20H2,1-2H3,(H,22,25);2*1H3,(H,3,4)/t13-,15+,17+;;/m0../s1
InChIKeyFODIZVNRAZRFFC-YMUZZGRNSA-N
MW481.59 g/mol
LogP1.19
Rot. Bonds6

About acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide

acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide (PubChem CID 155939621) has the molecular formula C23H39N5O6 and a molecular weight of 481.59 g/mol. Its IUPAC name is acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide
PubChem CID155939621
Molecular FormulaC23H39N5O6
Molecular Weight481.59 g/mol
Exact Mass481.29
IUPAC Nameacetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide
SMILESCC(=O)O.CC(=O)O.CCCO[C@@H]1C[C@@H](C(=O)NCc2ncc3c(n2)CCN(C)C3)CC[C@H]1N
InChIInChI=1S/C19H31N5O2.2C2H4O2/c1-3-8-26-17-9-13(4-5-15(17)20)19(25)22-11-18-21-10-14-12-24(2)7-6-16(14)23-18;2*1-2(3)4/h10,13,15,17H,3-9,11-12,20H2,1-2H3,(H,22,25);2*1H3,(H,3,4)/t13-,15+,17+;;/m0../s1
InChIKeyFODIZVNRAZRFFC-YMUZZGRNSA-N
XLogP1.19
TPSA167.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide with MolForge

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Related Compounds

(1S,3R,4R)-4-amino-3-propoxy-N-(pyrazin-2-ylmethyl)cyclohexane-1-carboxamide
CID 155500784
acetic acid;(1S,3R,4R)-4-amino-N-[(3,4-difluorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide
CID 155937882
(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 154818588
(1S,3R,4R)-4-amino-3-propoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 155940694
(1S,3R,4R)-4-amino-N-[(3,4-dichlorophenyl)methyl]-3-propoxycyclohexane-1-carboxamide;formic acid
CID 155939771
(1S,3R,4R)-4-amino-3-propoxy-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)cyclohexane-1-carboxamide;hydrochloride
CID 163334574
(1S,3R,4R)-4-amino-N-(3-phenylpropyl)-3-propoxycyclohexane-1-carboxamide
CID 154817706
2-ethyl-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 126630251
(1S,3R,4R)-3-amino-N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-propoxycyclohexane-1-carboxamide
CID 155503218
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 170502315
3-[[[(1S,3R,4R)-4-amino-3-propoxycyclohexanecarbonyl]amino]methyl]-N-methylbenzamide;hydrochloride
CID 163334296
(1S,3R,4R)-4-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propoxycyclohexane-1-carboxamide
CID 155498616

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
The IUPAC name of acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide (CID 155939621) is acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
The canonical SMILES for acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide is CC(=O)O.CC(=O)O.CCCO[C@@H]1C[C@@H](C(=O)NCc2ncc3c(n2)CCN(C)C3)CC[C@H]1N.
What is the InChIKey of acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
The InChIKey is FODIZVNRAZRFFC-YMUZZGRNSA-N. The full InChI is InChI=1S/C19H31N5O2.2C2H4O2/c1-3-8-26-17-9-13(4-5-15(17)20)19(25)22-11-18-21-10-14-12-24(2)7-6-16(14)23-18;2*1-2(3)4/h10,13,15,17H,3-9,11-12,20H2,1-2H3,(H,22,25);2*1H3,(H,3,4)/t13-,15+,17+;;/m0../s1.
What are the key properties of acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide?
acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide has a molecular weight of 481.59 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,3R,4R)-4-amino-N-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)methyl]-3-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 155939621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).