(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide

C27H34N6O — CID 42438445

IUPAC(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2
InChIInChI=1S/C27H34N6O/c1-4-19(3)27(34)28-17-26-30-29-25-12-13-31(14-15-33(25)26)18-20-10-11-24-22(16-20)21-8-6-7-9-23(21)32(24)5-2/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3,(H,28,34)/t19-/m0/s1
InChIKeyPTWBQEAAAFVJRF-IBGZPJMESA-N
MW458.61 g/mol
LogP4.13
Rot. Bonds7

About (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide

(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide (PubChem CID 42438445) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide
PubChem CID42438445
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2
InChIInChI=1S/C27H34N6O/c1-4-19(3)27(34)28-17-26-30-29-25-12-13-31(14-15-33(25)26)18-20-10-11-24-22(16-20)21-8-6-7-9-23(21)32(24)5-2/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3,(H,28,34)/t19-/m0/s1
InChIKeyPTWBQEAAAFVJRF-IBGZPJMESA-N
XLogP4.13
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
CID 45251195
N-[(1S)-1-[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 29150637
N-[(9-ethylcarbazol-3-yl)methyl]-2-methylpropanamide
CID 70245099
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
9-ethyl-3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]carbazole
CID 72548879
9-ethyl-3-[[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methyl]carbazole;oxalic acid
CID 17366921
N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 28736129
9-ethyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]carbazole;oxalic acid
CID 17366842
(3S)-N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852562
9-ethyl-3-[[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]methyl]carbazole;oxalic acid
CID 163326617
9-ethyl-3-[(4-phenylpiperazin-1-yl)methyl]carbazole
CID 2058524
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 42321021

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide (CID 42438445) is (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide is CC[C@H](C)C(=O)NCc1nnc2n1CCN(Cc1ccc3c(c1)c1ccccc1n3CC)CC2.
What is the InChIKey of (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide?
The InChIKey is PTWBQEAAAFVJRF-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N6O/c1-4-19(3)27(34)28-17-26-30-29-25-12-13-31(14-15-33(25)26)18-20-10-11-24-22(16-20)21-8-6-7-9-23(21)32(24)5-2/h6-11,16,19H,4-5,12-15,17-18H2,1-3H3,(H,28,34)/t19-/m0/s1.
What are the key properties of (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide?
(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide has a molecular weight of 458.61 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide is sourced from PubChem (CID 42438445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).