(1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C25H25N3O3 — CID 1299087

IUPAC(1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccc3c(c1)OCO3)c1nc3ccccc3nc12
InChIInChI=1S/C25H25N3O3/c1-23(2)24(3)10-11-25(23,21-20(24)27-16-6-4-5-7-17(16)28-21)22(29)26-13-15-8-9-18-19(12-15)31-14-30-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,29)/t24-,25+/m1/s1
InChIKeyKXBFJVIIKIETEL-RPBOFIJWSA-N
MW415.49 g/mol
LogP4.00
Rot. Bonds3

About (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

(1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 1299087) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 Name(1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID1299087
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccc3c(c1)OCO3)c1nc3ccccc3nc12
InChIInChI=1S/C25H25N3O3/c1-23(2)24(3)10-11-25(23,21-20(24)27-16-6-4-5-7-17(16)28-21)22(29)26-13-15-8-9-18-19(12-15)31-14-30-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,29)/t24-,25+/m1/s1
InChIKeyKXBFJVIIKIETEL-RPBOFIJWSA-N
XLogP4.00
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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

(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
15,18,18-trimethyl-N',N'-diphenyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
CID 5261463
12,15,15-trimethyl-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 4728814
15,18,18-trimethyl-N'-(4-methylbenzoyl)-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carbohydrazide
CID 5261577
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
N-(3-chloro-2-methylphenyl)-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 3271487
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
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'-(2,4-dichlorobenzoyl)-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-carbohydrazide
CID 5261613
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
1-(1,3-benzodioxol-5-ylmethyl)-3-quinolin-3-ylurea
CID 175700636
N-(5-chloro-2-methoxyphenyl)-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 3271491

Frequently Asked Questions

What is the IUPAC name of (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 1299087) is (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccc3c(c1)OCO3)c1nc3ccccc3nc12.
What is the InChIKey of (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 KXBFJVIIKIETEL-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-23(2)24(3)10-11-25(23,21-20(24)27-16-6-4-5-7-17(16)28-21)22(29)26-13-15-8-9-18-19(12-15)31-14-30-18/h4-9,12H,10-11,13-14H2,1-3H3,(H,26,29)/t24-,25+/m1/s1.
What are the key properties of (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
(1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 415.49 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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 1299087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).