2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid

C17H21N5O3 — CID 68899036

IUPAC2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid
SMILESCOc1ccc2nccc(N3C[C@@H]4C[C@H]3CN4CCNC(=O)O)c2n1
InChIInChI=1S/C17H21N5O3/c1-25-15-3-2-13-16(20-15)14(4-5-18-13)22-10-11-8-12(22)9-21(11)7-6-19-17(23)24/h2-5,11-12,19H,6-10H2,1H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyZGWGJJFXTDRJHD-RYUDHWBXSA-N
MW343.39 g/mol
LogP1.17
Rot. Bonds5

About 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid

2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid (PubChem CID 68899036) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid
PubChem CID68899036
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid
SMILESCOc1ccc2nccc(N3C[C@@H]4C[C@H]3CN4CCNC(=O)O)c2n1
InChIInChI=1S/C17H21N5O3/c1-25-15-3-2-13-16(20-15)14(4-5-18-13)22-10-11-8-12(22)9-21(11)7-6-19-17(23)24/h2-5,11-12,19H,6-10H2,1H3,(H,23,24)/t11-,12-/m0/s1
InChIKeyZGWGJJFXTDRJHD-RYUDHWBXSA-N
XLogP1.17
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid?
The IUPAC name of 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid (CID 68899036) is 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid?
The canonical SMILES for 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid is COc1ccc2nccc(N3C[C@@H]4C[C@H]3CN4CCNC(=O)O)c2n1.
What is the InChIKey of 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid?
The InChIKey is ZGWGJJFXTDRJHD-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-25-15-3-2-13-16(20-15)14(4-5-18-13)22-10-11-8-12(22)9-21(11)7-6-19-17(23)24/h2-5,11-12,19H,6-10H2,1H3,(H,23,24)/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid?
2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid has a molecular weight of 343.39 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-(6-methoxy-1,5-naphthyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylcarbamic acid is sourced from PubChem (CID 68899036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).