N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide

C22H27N7O2 — CID 87915542

IUPACN-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide
SMILESCCC[C@@H](N)CC(NC=O)c1cccc(-c2nc3c(nc(NC)c4ncn(C)c43)o2)c1
InChIInChI=1S/C22H27N7O2/c1-4-6-15(23)10-16(26-12-30)13-7-5-8-14(9-13)21-27-18-19-17(25-11-29(19)3)20(24-2)28-22(18)31-21/h5,7-9,11-12,15-16H,4,6,10,23H2,1-3H3,(H,24,28)(H,26,30)/t15-,16?/m1/s1
InChIKeyXUQAWYKGJZTEGC-AAFJCEBUSA-N
MW421.51 g/mol
LogP3.12
Rot. Bonds9

About N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide

N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide (PubChem CID 87915542) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide.

Molecular Properties

Compound NameN-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide
PubChem CID87915542
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide
SMILESCCC[C@@H](N)CC(NC=O)c1cccc(-c2nc3c(nc(NC)c4ncn(C)c43)o2)c1
InChIInChI=1S/C22H27N7O2/c1-4-6-15(23)10-16(26-12-30)13-7-5-8-14(9-13)21-27-18-19-17(25-11-29(19)3)20(24-2)28-22(18)31-21/h5,7-9,11-12,15-16H,4,6,10,23H2,1-3H3,(H,24,28)(H,26,30)/t15-,16?/m1/s1
InChIKeyXUQAWYKGJZTEGC-AAFJCEBUSA-N
XLogP3.12
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide?
The IUPAC name of N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide (CID 87915542) is N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide.
What is the SMILES notation for N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide?
The canonical SMILES for N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide is CCC[C@@H](N)CC(NC=O)c1cccc(-c2nc3c(nc(NC)c4ncn(C)c43)o2)c1.
What is the InChIKey of N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide?
The InChIKey is XUQAWYKGJZTEGC-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-4-6-15(23)10-16(26-12-30)13-7-5-8-14(9-13)21-27-18-19-17(25-11-29(19)3)20(24-2)28-22(18)31-21/h5,7-9,11-12,15-16H,4,6,10,23H2,1-3H3,(H,24,28)(H,26,30)/t15-,16?/m1/s1.
What are the key properties of N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide?
N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide has a molecular weight of 421.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-amino-1-[3-[12-methyl-8-(methylamino)-5-oxa-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]hexyl]formamide is sourced from PubChem (CID 87915542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).