N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C25H27N3O2 — CID 18830198

IUPACN-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC(O)c1cccc(NC(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)c1
InChIInChI=1S/C25H27N3O2/c1-15(29)16-8-7-9-17(14-16)26-22(30)25-13-12-24(4,23(25,2)3)20-21(25)28-19-11-6-5-10-18(19)27-20/h5-11,14-15,29H,12-13H2,1-4H3,(H,26,30)
InChIKeyPQEWVBWEWBFXSV-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.65
Rot. Bonds3

About N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 18830198) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID18830198
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC(O)c1cccc(NC(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)c1
InChIInChI=1S/C25H27N3O2/c1-15(29)16-8-7-9-17(14-16)26-22(30)25-13-12-24(4,23(25,2)3)20-21(25)28-19-11-6-5-10-18(19)27-20/h5-11,14-15,29H,12-13H2,1-4H3,(H,26,30)
InChIKeyPQEWVBWEWBFXSV-UHFFFAOYSA-N
XLogP4.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Related Compounds

12,15,15-trimethyl-N-phenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 3159353
12,15,15-trimethyl-N-[6-[(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)amino]-2-pyridinyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728782
N-[4-(difluoromethylsulfanyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728750
12,15,15-trimethyl-N-(2,4,5-trichlorophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5156350
N-(2,3-dichlorophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728741
(1S,12S)-12,15,15-trimethyl-N-[4-(trifluoromethoxy)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 42578650
(1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 98151555
N-(3,4-dichlorophenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 5261236
6,7,12,15,15-pentamethyl-N'-phenyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
CID 3260256
N-(1,3-benzothiazol-2-yl)-6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5197294
N-(2-bromo-5-nitrophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728737
(1S,16S)-16,19,19-trimethyl-3,14-diazapentacyclo[14.2.1.02,15.04,13.06,11]nonadeca-2,4,6,8,10,12,14-heptaene-1-carboxylic acid
CID 124500696

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 18830198) is N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC(O)c1cccc(NC(=O)C23CCC(C)(c4nc5ccccc5nc42)C3(C)C)c1.
What is the InChIKey of N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is PQEWVBWEWBFXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-15(29)16-8-7-9-17(14-16)26-22(30)25-13-12-24(4,23(25,2)3)20-21(25)28-19-11-6-5-10-18(19)27-20/h5-11,14-15,29H,12-13H2,1-4H3,(H,26,30).
What are the key properties of N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethyl)phenyl]-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 18830198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).