(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C18H27N3O3 — CID 54662877

IUPAC(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC
InChIInChI=1S/C18H27N3O3/c1-3-8-19-18(24)16-12(11-22)14-10-21-13(6-5-7-15(21)23)17(16)20(14)9-4-2/h5-7,12,14,16-17,22H,3-4,8-11H2,1-2H3,(H,19,24)/t12-,14-,16+,17+/m1/s1
InChIKeyVXGNFJCMKIAYEP-IRWJRLHMSA-N
MW333.43 g/mol
LogP0.75
Rot. Bonds6

About (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54662877) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
PubChem CID54662877
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
SMILESCCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC
InChIInChI=1S/C18H27N3O3/c1-3-8-19-18(24)16-12(11-22)14-10-21-13(6-5-7-15(21)23)17(16)20(14)9-4-2/h5-7,12,14,16-17,22H,3-4,8-11H2,1-2H3,(H,19,24)/t12-,14-,16+,17+/m1/s1
InChIKeyVXGNFJCMKIAYEP-IRWJRLHMSA-N
XLogP0.75
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

(1S,9R,10R,11R)-12-(cyclopropanecarbonyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664400
(1S,9R,10R,11R)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-12-(2-phenylethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664354
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-1-methyl-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660901
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662636
(1S,9R,10R,11R)-10-(hydroxymethyl)-6-oxo-N-[(1S)-1-phenylethyl]-12-(3,3,3-trifluoropropyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54660700
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662382
(1R,9S,10S,11S)-5-(4-fluorophenyl)-10-(hydroxymethyl)-N-(2-methoxyethyl)-6-oxo-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661446
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-5-phenyl-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664224
(1R,9S,10S,11S)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661397
(1R,9S,10S,11S)-N-(cyclopropylmethyl)-10-(hydroxymethyl)-6-oxo-5-[(E)-prop-1-enyl]-12-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662102
(1R,9S,10S,11S)-N-[(4-fluorophenyl)methyl]-10-(hydroxymethyl)-6-oxo-12-propanoyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54663203
(1R,9S,10S,11S)-10-(hydroxymethyl)-N-[2-(1-methylimidazol-4-yl)ethyl]-6-oxo-12-propyl-5-pyridin-4-yl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54664189

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54662877) is (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC.
What is the InChIKey of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
The InChIKey is VXGNFJCMKIAYEP-IRWJRLHMSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-3-8-19-18(24)16-12(11-22)14-10-21-13(6-5-7-15(21)23)17(16)20(14)9-4-2/h5-7,12,14,16-17,22H,3-4,8-11H2,1-2H3,(H,19,24)/t12-,14-,16+,17+/m1/s1.
What are the key properties of (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?
(1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,11S)-10-(hydroxymethyl)-6-oxo-N,12-dipropyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54662877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).