(1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

C25H29N3O3 — CID 54660856

IUPAC(1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESO=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CC1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3/c29-15-19-21-14-27-20(6-3-7-22(27)30)24(28(21)12-16-8-9-16)23(19)25(31)26-11-10-17-4-1-2-5-18(17)13-26/h1-7,16,19,21,23-24,29H,8-15H2/t19-,21-,23+,24+/m0/s1
InChIKeyMQRDGSKRUJYVOI-NAMDQGSHSA-N
MW419.53 g/mol
LogP1.81
Rot. Bonds4

About (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one

(1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (PubChem CID 54660856) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
PubChem CID54660856
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
SMILESO=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CC1CC1)N1CCc2ccccc2C1
InChIInChI=1S/C25H29N3O3/c29-15-19-21-14-27-20(6-3-7-22(27)30)24(28(21)12-16-8-9-16)23(19)25(31)26-11-10-17-4-1-2-5-18(17)13-26/h1-7,16,19,21,23-24,29H,8-15H2/t19-,21-,23+,24+/m0/s1
InChIKeyMQRDGSKRUJYVOI-NAMDQGSHSA-N
XLogP1.81
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The IUPAC name of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one (CID 54660856) is (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The canonical SMILES for (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@H]1N2CC1CC1)N1CCc2ccccc2C1.
What is the InChIKey of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
The InChIKey is MQRDGSKRUJYVOI-NAMDQGSHSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-15-19-21-14-27-20(6-3-7-22(27)30)24(28(21)12-16-8-9-16)23(19)25(31)26-11-10-17-4-1-2-5-18(17)13-26/h1-7,16,19,21,23-24,29H,8-15H2/t19-,21-,23+,24+/m0/s1.
What are the key properties of (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one?
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one has a molecular weight of 419.53 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,11R)-12-(cyclopropylmethyl)-11-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-(hydroxymethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one is sourced from PubChem (CID 54660856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).