(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

C19H29N5O3 — CID 118763186

IUPAC(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)c1C
InChIInChI=1S/C19H29N5O3/c1-4-24-12(3)13(11(2)22-24)9-21-17(25)15-14-5-6-19(27-14)10-23(8-7-20)18(26)16(15)19/h14-16H,4-10,20H2,1-3H3,(H,21,25)/t14-,15-,16+,19-/m0/s1
InChIKeyPCBHMKMMMZXMNY-GGXPGOJBSA-N
MW375.47 g/mol
LogP0.10
Rot. Bonds6

About (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (PubChem CID 118763186) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
PubChem CID118763186
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
SMILESCCn1nc(C)c(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)c1C
InChIInChI=1S/C19H29N5O3/c1-4-24-12(3)13(11(2)22-24)9-21-17(25)15-14-5-6-19(27-14)10-23(8-7-20)18(26)16(15)19/h14-16H,4-10,20H2,1-3H3,(H,21,25)/t14-,15-,16+,19-/m0/s1
InChIKeyPCBHMKMMMZXMNY-GGXPGOJBSA-N
XLogP0.10
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide with MolForge

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Related Compounds

(1R,5S,6R,7S)-3-(2-aminoethyl)-N-ethyl-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide
CID 74231247
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 4305269
(1R,5S,6R,7S)-3-(2-aminoethyl)-6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
CID 56752338
(3R)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
CID 42564642
(2R,3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 163336063
(1S,2R,3S,4R)-3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 51428115
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-fluoropiperidine-4-carboxamide
CID 167870261
1-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
CID 96517507
(3R)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(sulfamoylmethyl)pyrrolidine-1-carboxamide
CID 126437226
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95172963
(3S)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 97324893
1-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 111104684

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The IUPAC name of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide (CID 118763186) is (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide.
What is the SMILES notation for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The canonical SMILES for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is CCn1nc(C)c(CNC(=O)[C@H]2[C@@H]3CC[C@@]4(CN(CCN)C(=O)[C@@H]24)O3)c1C.
What is the InChIKey of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
The InChIKey is PCBHMKMMMZXMNY-GGXPGOJBSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-4-24-12(3)13(11(2)22-24)9-21-17(25)15-14-5-6-19(27-14)10-23(8-7-20)18(26)16(15)19/h14-16H,4-10,20H2,1-3H3,(H,21,25)/t14-,15-,16+,19-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide?
(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide is sourced from PubChem (CID 118763186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).