(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide

C27H35N3O3 — CID 25195562

IUPAC(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
SMILESCn1c2c(c3cc(C(=O)N4CC[C@@H](C(=O)NC5CC5)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H35N3O3/c1-29-24-6-2-18(17-9-12-33-13-10-17)14-22(24)23-15-19(3-7-25(23)29)27(32)30-11-8-20(16-30)26(31)28-21-4-5-21/h3,7,15,17-18,20-21H,2,4-6,8-14,16H2,1H3,(H,28,31)/t18?,20-/m1/s1
InChIKeyDTGWWAAVNSXPFQ-ROPPNANJSA-N
MW449.60 g/mol
LogP3.45
Rot. Bonds4

About (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide

(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 25195562) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
PubChem CID25195562
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
SMILESCn1c2c(c3cc(C(=O)N4CC[C@@H](C(=O)NC5CC5)C4)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C27H35N3O3/c1-29-24-6-2-18(17-9-12-33-13-10-17)14-22(24)23-15-19(3-7-25(23)29)27(32)30-11-8-20(16-30)26(31)28-21-4-5-21/h3,7,15,17-18,20-21H,2,4-6,8-14,16H2,1H3,(H,28,31)/t18?,20-/m1/s1
InChIKeyDTGWWAAVNSXPFQ-ROPPNANJSA-N
XLogP3.45
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 25195564
(3S)-N-ethyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 25195780
N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]cyclopropanecarboxamide
CID 25195676
[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-4-yl]carbamic acid
CID 67249815
[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamic acid
CID 67249290
tert-butyl N-[(3S)-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]carbamate;N-[(3S)-1-[(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]cyclopropanecarboxamide
CID 159556903
prop-1-en-2-yl N-[(3S)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]carbamate
CID 89200790
2-cyclopropyl-N-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetamide
CID 25195783
N-[2-[cyclopropylcarbamothioyl(methyl)amino]ethyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 25196550
N-[3-(cyclopropylamino)-3-oxopropyl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 161292285
tert-butyl 2-[1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]piperidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 158950580
methylcyclopropane;[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazol-3-yl]-(3-prop-2-enylcyclobutyl)methanone
CID 143766318

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide (CID 25195562) is (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide is Cn1c2c(c3cc(C(=O)N4CC[C@@H](C(=O)NC5CC5)C4)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
The InChIKey is DTGWWAAVNSXPFQ-ROPPNANJSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-29-24-6-2-18(17-9-12-33-13-10-17)14-22(24)23-15-19(3-7-25(23)29)27(32)30-11-8-20(16-30)26(31)28-21-4-5-21/h3,7,15,17-18,20-21H,2,4-6,8-14,16H2,1H3,(H,28,31)/t18?,20-/m1/s1.
What are the key properties of (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide?
(3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 25195562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).