1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid

C17H25N5O5 — CID 157269735

IUPAC1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid
SMILESCOc1ccc2ccc(=O)n(CCN3C[C@H](CN)[C@H](O)C3)c2n1.NC(=O)O
InChIInChI=1S/C16H22N4O3.CH3NO2/c1-23-14-4-2-11-3-5-15(22)20(16(11)18-14)7-6-19-9-12(8-17)13(21)10-19;2-1(3)4/h2-5,12-13,21H,6-10,17H2,1H3;2H2,(H,3,4)/t12-,13+;/m0./s1
InChIKeyAYJZMFUTTBBPCB-JHEYCYPBSA-N
MW379.42 g/mol
LogP-0.72
Rot. Bonds5

About 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid

1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid (PubChem CID 157269735) has the molecular formula C17H25N5O5 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid.

Molecular Properties

Compound Name1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid
PubChem CID157269735
Molecular FormulaC17H25N5O5
Molecular Weight379.42 g/mol
Exact Mass379.19
IUPAC Name1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid
SMILESCOc1ccc2ccc(=O)n(CCN3C[C@H](CN)[C@H](O)C3)c2n1.NC(=O)O
InChIInChI=1S/C16H22N4O3.CH3NO2/c1-23-14-4-2-11-3-5-15(22)20(16(11)18-14)7-6-19-9-12(8-17)13(21)10-19;2-1(3)4/h2-5,12-13,21H,6-10,17H2,1H3;2H2,(H,3,4)/t12-,13+;/m0./s1
InChIKeyAYJZMFUTTBBPCB-JHEYCYPBSA-N
XLogP-0.72
TPSA156.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-aminopropyl)-7-methoxy-1,8-naphthyridin-2-one
CID 145350680
[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71151059
6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
CID 126601090
tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 86652542
tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71153148
2-[3-[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]propyl]-8H-pyrimido[5,4-b][1,4]oxazin-7-one
CID 159551725
1-(2-aminoethyl)-7-methoxy-1,8-naphthyridin-2-one;cyclohexyl-(7-oxo-8H-pyrimido[5,4-b][1,4]oxazin-2-yl)carbamic acid
CID 145350694
N-[1-tert-butyl-1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-1-ium-4-yl]-N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)carbamate
CID 68811116
[(3S,4S)-4-[(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)methyl]-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl] benzoate
CID 68991287
7-methoxy-1-[2-[4-[2-[(9E)-9-methyl-6-oxo-4,5,7,8-tetrahydro-3H-azecin-2-yl]ethyl]cyclohexyl]ethyl]-1,8-naphthyridin-2-one
CID 143612686
tert-butyl-[1-[(2S)-2-hydroxy-4-(3-methoxy-6-oxopyrido[2,3-b]pyrazin-5-yl)butyl]piperidin-4-yl]carbamic acid
CID 66839927
(E)-but-2-enedioic acid;5-[2-[4-(6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-3-ylmethylamino)piperidin-1-yl]ethyl]-3-methoxypyrido[2,3-b]pyrazin-6-one
CID 25032631

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid?
The IUPAC name of 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid (CID 157269735) is 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid.
What is the SMILES notation for 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid?
The canonical SMILES for 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid is COc1ccc2ccc(=O)n(CCN3C[C@H](CN)[C@H](O)C3)c2n1.NC(=O)O.
What is the InChIKey of 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid?
The InChIKey is AYJZMFUTTBBPCB-JHEYCYPBSA-N. The full InChI is InChI=1S/C16H22N4O3.CH3NO2/c1-23-14-4-2-11-3-5-15(22)20(16(11)18-14)7-6-19-9-12(8-17)13(21)10-19;2-1(3)4/h2-5,12-13,21H,6-10,17H2,1H3;2H2,(H,3,4)/t12-,13+;/m0./s1.
What are the key properties of 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid?
1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid has a molecular weight of 379.42 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]ethyl]-7-methoxy-1,8-naphthyridin-2-one;carbamic acid is sourced from PubChem (CID 157269735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).