(3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide

C30H35N7O2 — CID 70954689

IUPAC(3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)[C@@H]3CCN(C(=O)NC4CCCC4)C3)c(c1)CCc1cccc(c1)N2
InChIInChI=1S/C30H35N7O2/c1-19-17-31-29-33-24-8-4-5-20(15-24)9-10-21-16-25(32-27(19)36-29)11-12-26(21)35-28(38)22-13-14-37(18-22)30(39)34-23-6-2-3-7-23/h4-5,8,11-12,15-17,22-23H,2-3,6-7,9-10,13-14,18H2,1H3,(H,34,39)(H,35,38)(H2,31,32,33,36)/t22-/m1/s1
InChIKeyOVJNKDLJWNTCCX-JOCHJYFZSA-N
MW525.66 g/mol
LogP5.28
Rot. Bonds3

About (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide

(3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide (PubChem CID 70954689) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide
PubChem CID70954689
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name(3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)[C@@H]3CCN(C(=O)NC4CCCC4)C3)c(c1)CCc1cccc(c1)N2
InChIInChI=1S/C30H35N7O2/c1-19-17-31-29-33-24-8-4-5-20(15-24)9-10-21-16-25(32-27(19)36-29)11-12-26(21)35-28(38)22-13-14-37(18-22)30(39)34-23-6-2-3-7-23/h4-5,8,11-12,15-17,22-23H,2-3,6-7,9-10,13-14,18H2,1H3,(H,34,39)(H,35,38)(H2,31,32,33,36)/t22-/m1/s1
InChIKeyOVJNKDLJWNTCCX-JOCHJYFZSA-N
XLogP5.28
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide with MolForge

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Related Compounds

N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-pyridin-2-ylacetamide
CID 70954810
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide;2,2,2-trifluoroacetaldehyde
CID 159870901
4-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1-N-(4-cyanophenyl)piperidine-1,4-dicarboxamide;2,2,2-trifluoroacetic acid
CID 69017537
(3R)-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 86636140
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]urea;2,2,2-trifluoroacetic acid
CID 69015814
1-[(3R)-1-benzoylpyrrolidin-3-yl]-3-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)urea;2,2,2-trifluoroacetic acid
CID 69017455
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-2-hydroxypropanamide
CID 76675761
1-[4-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)amino]piperidin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
CID 86636342
3-amino-N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 86636144
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-[(Z)-N-(methylideneamino)carbamohydrazonoyl]urea
CID 136614422
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(5-chloro-1,3-thiazol-2-yl)urea;2,2,2-trifluoroacetic acid
CID 87656938
1-N-cyclooctyl-3-N-(3-methyl-2-pyridinyl)piperidine-1,3-dicarboxamide
CID 71889679

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide (CID 70954689) is (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide is Cc1cnc2nc1Nc1ccc(NC(=O)[C@@H]3CCN(C(=O)NC4CCCC4)C3)c(c1)CCc1cccc(c1)N2.
What is the InChIKey of (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is OVJNKDLJWNTCCX-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-19-17-31-29-33-24-8-4-5-20(15-24)9-10-21-16-25(32-27(19)36-29)11-12-26(21)35-28(38)22-13-14-37(18-22)30(39)34-23-6-2-3-7-23/h4-5,8,11-12,15-17,22-23H,2-3,6-7,9-10,13-14,18H2,1H3,(H,34,39)(H,35,38)(H2,31,32,33,36)/t22-/m1/s1.
What are the key properties of (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide?
(3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 525.66 g/mol, XLogP of 5.28, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-cyclopentyl-3-N-(6-methyl-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 70954689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).