N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C20H21N5OS — CID 118144753

IUPACN-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccc5c(c4)OCCC5)nn(C)c3c2c1C
InChIInChI=1S/C20H21N5OS/c1-11-12(2)22-23-20-16(11)17-18(27-20)19(24-25(17)3)21-10-13-6-7-14-5-4-8-26-15(14)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,24)
InChIKeyWXUSHDBWYHZHFN-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.13
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 118144753) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID118144753
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCc1nnc2sc3c(NCc4ccc5c(c4)OCCC5)nn(C)c3c2c1C
InChIInChI=1S/C20H21N5OS/c1-11-12(2)22-23-20-16(11)17-18(27-20)19(24-25(17)3)21-10-13-6-7-14-5-4-8-26-15(14)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,24)
InChIKeyWXUSHDBWYHZHFN-UHFFFAOYSA-N
XLogP4.13
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 118144753) is N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is Cc1nnc2sc3c(NCc4ccc5c(c4)OCCC5)nn(C)c3c2c1C.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is WXUSHDBWYHZHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-11-12(2)22-23-20-16(11)17-18(27-20)19(24-25(17)3)21-10-13-6-7-14-5-4-8-26-15(14)9-13/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,24).
What are the key properties of N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 379.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-7-ylmethyl)-3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 118144753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).