5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

C21H29N3O — CID 124884996

IUPAC5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN[C@H]2CC(C)(C)CCc3ccccc32)[nH]1
InChIInChI=1S/C21H29N3O/c1-21(2)12-11-15-7-5-6-8-17(15)19(13-21)22-14-16-9-10-18(23-16)20(25)24(3)4/h5-10,19,22-23H,11-14H2,1-4H3/t19-/m0/s1
InChIKeyDEPOCUPQELGCQF-IBGZPJMESA-N
MW339.48 g/mol
LogP3.91
Rot. Bonds4

About 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 124884996) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID124884996
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN[C@H]2CC(C)(C)CCc3ccccc32)[nH]1
InChIInChI=1S/C21H29N3O/c1-21(2)12-11-15-7-5-6-8-17(15)19(13-21)22-14-16-9-10-18(23-16)20(25)24(3)4/h5-10,19,22-23H,11-14H2,1-4H3/t19-/m0/s1
InChIKeyDEPOCUPQELGCQF-IBGZPJMESA-N
XLogP3.91
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 124572413
1-(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)-3-[(1-oxo-2H-isoquinolin-4-yl)methyl]urea
CID 154849412
3-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013267
2-[[[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]pyrimidin-4-amine
CID 124735904
7,7-dimethyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 119051295
N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-methylsulfonylbutanamide
CID 124734938
4-[(7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl)carbamoyl]oxane-4-carboxylic acid
CID 154781207
2-(2,3-dihydro-1H-inden-1-ylamino)-N,N-dimethylacetamide
CID 43215159
(2R,4R)-1-acetyl-N-[(5R)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 129432640
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]acetic acid
CID 13100819
N-[(1R)-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]-2-methylpropanamide
CID 137458482
N,3,3-trimethyl-2,4-dihydro-1H-naphthalen-1-amine
CID 84618813

Frequently Asked Questions

What is the IUPAC name of 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (CID 124884996) is 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is CN(C)C(=O)c1ccc(CN[C@H]2CC(C)(C)CCc3ccccc32)[nH]1.
What is the InChIKey of 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is DEPOCUPQELGCQF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H29N3O/c1-21(2)12-11-15-7-5-6-8-17(15)19(13-21)22-14-16-9-10-18(23-16)20(25)24(3)4/h5-10,19,22-23H,11-14H2,1-4H3/t19-/m0/s1.
What are the key properties of 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 339.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 124884996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).