(1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene

C20H27N3 — CID 44591197

IUPAC(1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene
SMILESCc1nc2c3c(ccc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1
InChIInChI=1S/C20H27N3/c1-12-17-10-15-6-7-16-19(22-13(2)21-16)18(15)20(12,3)8-9-23(17)11-14-4-5-14/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,21,22)/t12-,17?,20-/m0/s1
InChIKeyWNNMSXHAHUUIPN-HQWCKNPASA-N
MW309.46 g/mol
LogP3.81
Rot. Bonds2

About (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene

(1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene (PubChem CID 44591197) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene.

Molecular Properties

Compound Name(1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene
PubChem CID44591197
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name(1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene
SMILESCc1nc2c3c(ccc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1
InChIInChI=1S/C20H27N3/c1-12-17-10-15-6-7-16-19(22-13(2)21-16)18(15)20(12,3)8-9-23(17)11-14-4-5-14/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,21,22)/t12-,17?,20-/m0/s1
InChIKeyWNNMSXHAHUUIPN-HQWCKNPASA-N
XLogP3.81
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene with MolForge

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Related Compounds

Stk857277
CID 950737
4-(3H-Naphtho[1,2-d]imidazol-2-yl)-phenylamine
CID 24747023
2-{3'-[Amino(imino)methyl]biphenyl-4-YL}-1H-benzimidazole-5-carboximidamide
CID 11523228
NS-8593
CID 11587013
A-381393
CID 11301655
2-{4'-[amino(Imino)methyl]biphenyl-3-Yl}-1h-Benzimidazole-6-Carboximidamide
CID 11221963
LasR-IN-4
CID 68671011
2-[4-(2,5-Dimethyl-phenyl)-piperazin-1-ylmethyl]-1H-benzoimidazole
CID 11738728
(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-5,7,13-triazatetracyclo[10.3.1.0^{2,10}.0^{4,8}]hexadeca-2,4(8),6,9-tetraene
CID 44591164
(1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.0^{2,10}.0^{4,8}]hexadeca-2,4(8),6,9-tetraene
CID 44591193
(1S,16R)-13-(cyclopropylmethyl)-1,16-dimethyl-4,6,13-triazatetracyclo[10.3.1.0^{2,10}.0^{3,7}]hexadeca-2,4,7,9-tetraene
CID 44591196
2-phenyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
CID 10762475

Frequently Asked Questions

What is the IUPAC name of (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene?
The IUPAC name of (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene (CID 44591197) is (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene.
What is the SMILES notation for (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene?
The canonical SMILES for (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene is Cc1nc2c3c(ccc2[nH]1)CC1[C@H](C)[C@]3(C)CCN1CC1CC1.
What is the InChIKey of (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene?
The InChIKey is WNNMSXHAHUUIPN-HQWCKNPASA-N. The full InChI is InChI=1S/C20H27N3/c1-12-17-10-15-6-7-16-19(22-13(2)21-16)18(15)20(12,3)8-9-23(17)11-14-4-5-14/h6-7,12,14,17H,4-5,8-11H2,1-3H3,(H,21,22)/t12-,17?,20-/m0/s1.
What are the key properties of (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene?
(1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene has a molecular weight of 309.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.02,10.03,7]hexadeca-2(10),3(7),4,8-tetraene is sourced from PubChem (CID 44591197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).