(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H29N5O2 — CID 172671671

IUPAC(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2c[nH]c3ccncc23)C1
InChIInChI=1S/C24H29N5O2/c30-24-18(14-27-5-7-31-8-6-27)1-2-23-19-9-17(13-29(23)24)12-28(15-19)16-20-10-26-22-3-4-25-11-21(20)22/h1-4,10-11,17,19,26H,5-9,12-16H2/t17-,19+/m0/s1
InChIKeyHRWJBJVEUFPLDU-PKOBYXMFSA-N
MW419.53 g/mol
LogP2.18
Rot. Bonds4

About (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172671671) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172671671
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2c[nH]c3ccncc23)C1
InChIInChI=1S/C24H29N5O2/c30-24-18(14-27-5-7-31-8-6-27)1-2-23-19-9-17(13-29(23)24)12-28(15-19)16-20-10-26-22-3-4-25-11-21(20)22/h1-4,10-11,17,19,26H,5-9,12-16H2/t17-,19+/m0/s1
InChIKeyHRWJBJVEUFPLDU-PKOBYXMFSA-N
XLogP2.18
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172660857
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(pyrazin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655761
(1R,9S)-11-(isoquinolin-5-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669022
(1R,9S)-11-(2,3-dihydro-1H-inden-2-yl)-5-(morpholin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172667680
(1R,9S)-11-[(2-methylsulfanylpyrimidin-5-yl)methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655283
(1R,9S)-11-(furan-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662502
(1R,9S)-5-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-11-(pyridin-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641340
(1R,9S)-11-(furan-2-ylmethyl)-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172655298
(1R,9S)-11-(5-methyl-1,3,4-oxadiazole-2-carbonyl)-5-(1,4-oxazepan-4-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502315
(1R,9S)-11-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(piperidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172663306
(1R,9R)-11-(cyclohexanecarbonyl)-5-[2-(morpholin-4-ylmethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162806083
(1R,9S)-11-[[2-(methylamino)-3-pyridinyl]methyl]-5-(pyrrolidin-1-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172656004

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172671671) is (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2c[nH]c3ccncc23)C1.
What is the InChIKey of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is HRWJBJVEUFPLDU-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H29N5O2/c30-24-18(14-27-5-7-31-8-6-27)1-2-23-19-9-17(13-29(23)24)12-28(15-19)16-20-10-26-22-3-4-25-11-21(20)22/h1-4,10-11,17,19,26H,5-9,12-16H2/t17-,19+/m0/s1.
What are the key properties of (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 419.53 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(morpholin-4-ylmethyl)-11-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172671671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).