N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide

C27H28N8O3 — CID 66853749

IUPACN,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N(C)C)cc3)ccc1[C@@H]2C(C)(C)C(=O)Nc1nnn(C)n1
InChIInChI=1S/C27H28N8O3/c1-15-7-12-18-21(27(2,3)25(37)30-26-31-33-35(6)32-26)19-13-14-20(29-23(19)38-22(18)28-15)16-8-10-17(11-9-16)24(36)34(4)5/h7-14,21H,1-6H3,(H,30,32,37)/t21-/m1/s1
InChIKeyBOYXJABAGYISSD-OAQYLSRUSA-N
MW512.57 g/mol
LogP3.58
Rot. Bonds5

About N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide

N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide (PubChem CID 66853749) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
PubChem CID66853749
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC NameN,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide
SMILESCc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N(C)C)cc3)ccc1[C@@H]2C(C)(C)C(=O)Nc1nnn(C)n1
InChIInChI=1S/C27H28N8O3/c1-15-7-12-18-21(27(2,3)25(37)30-26-31-33-35(6)32-26)19-13-14-20(29-23(19)38-22(18)28-15)16-8-10-17(11-9-16)24(36)34(4)5/h7-14,21H,1-6H3,(H,30,32,37)/t21-/m1/s1
InChIKeyBOYXJABAGYISSD-OAQYLSRUSA-N
XLogP3.58
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide (CID 66853749) is N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide is Cc1ccc2c(n1)Oc1nc(-c3ccc(C(=O)N(C)C)cc3)ccc1[C@@H]2C(C)(C)C(=O)Nc1nnn(C)n1.
What is the InChIKey of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
The InChIKey is BOYXJABAGYISSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-15-7-12-18-21(27(2,3)25(37)30-26-31-33-35(6)32-26)19-13-14-20(29-23(19)38-22(18)28-15)16-8-10-17(11-9-16)24(36)34(4)5/h7-14,21H,1-6H3,(H,30,32,37)/t21-/m1/s1.
What are the key properties of N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide?
N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide has a molecular weight of 512.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(9R)-13-methyl-9-[2-methyl-1-[(2-methyltetrazol-5-yl)amino]-1-oxopropan-2-yl]-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-5-yl]benzamide is sourced from PubChem (CID 66853749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).