(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C26H31N3O2 — CID 177208467

IUPAC(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3cccc4c3OCC4)CC[C@@H]12
InChIInChI=1S/C26H31N3O2/c1-2-28-23-10-4-9-20-21-16-27(14-11-22(21)29(25(20)23)17-24(28)30)13-5-8-18-6-3-7-19-12-15-31-26(18)19/h3-4,6-7,9-10,21-22H,2,5,8,11-17H2,1H3/t21-,22-/m0/s1
InChIKeyUYVPTGSNLDHWAH-VXKWHMMOSA-N
MW417.55 g/mol
LogP3.60
Rot. Bonds5

About (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 177208467) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

Compound Name(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
PubChem CID177208467
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
SMILESCCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3cccc4c3OCC4)CC[C@@H]12
InChIInChI=1S/C26H31N3O2/c1-2-28-23-10-4-9-20-21-16-27(14-11-22(21)29(25(20)23)17-24(28)30)13-5-8-18-6-3-7-19-12-15-31-26(18)19/h3-4,6-7,9-10,21-22H,2,5,8,11-17H2,1H3/t21-,22-/m0/s1
InChIKeyUYVPTGSNLDHWAH-VXKWHMMOSA-N
XLogP3.60
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one with MolForge

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Related Compounds

(15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208694
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208447
(10S,15R)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 177208315
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-yloxy)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208594
(10R,15S)-12-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208192
(10R,15S)-12-[4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-yl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208723
12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6-dien-3-one
CID 177208290
12-[3-(3-methoxythiophen-2-yl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208132
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-ylamino)ethyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208860
2-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]phenol
CID 172549467
(10R,15S)-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 162421364
(10R,15S)-12-[3-(3-chloro-2-pyridinyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208227

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The IUPAC name of (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 177208467) is (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.
What is the SMILES notation for (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The canonical SMILES for (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CCN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCCc3cccc4c3OCC4)CC[C@@H]12.
What is the InChIKey of (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
The InChIKey is UYVPTGSNLDHWAH-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-2-28-23-10-4-9-20-21-16-27(14-11-22(21)29(25(20)23)17-24(28)30)13-5-8-18-6-3-7-19-12-15-31-26(18)19/h3-4,6-7,9-10,21-22H,2,5,8,11-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?
(10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 417.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-12-[3-(2,3-dihydro-1-benzofuran-7-yl)propyl]-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 177208467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).