(1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine

C34H52N6 — CID 71079007

IUPAC(1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine
SMILESCn1nc([C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)cc1N
InChIInChI=1S/C34H52N6/c1-29(2)13-15-34(25-17-26(35)40(8)39-25)16-14-32(6)21(22(34)19-29)9-10-24-31(5)18-20-27(37-38-28(20)36)30(3,4)23(31)11-12-33(24,32)7/h9,17,22-24H,10-16,18-19,35H2,1-8H3,(H3,36,37,38)/t22?,23?,24?,31-,32+,33+,34-/m0/s1
InChIKeyFIEIMCZNFBVMIZ-DVQJNRHRSA-N
MW544.83 g/mol
LogP7.07
Rot. Bonds1

About (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine

(1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine (PubChem CID 71079007) has the molecular formula C34H52N6 and a molecular weight of 544.83 g/mol. Its IUPAC name is (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine.

Molecular Properties

Compound Name(1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine
PubChem CID71079007
Molecular FormulaC34H52N6
Molecular Weight544.83 g/mol
Exact Mass544.43
IUPAC Name(1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine
SMILESCn1nc([C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)cc1N
InChIInChI=1S/C34H52N6/c1-29(2)13-15-34(25-17-26(35)40(8)39-25)16-14-32(6)21(22(34)19-29)9-10-24-31(5)18-20-27(37-38-28(20)36)30(3,4)23(31)11-12-33(24,32)7/h9,17,22-24H,10-16,18-19,35H2,1-8H3,(H3,36,37,38)/t22?,23?,24?,31-,32+,33+,34-/m0/s1
InChIKeyFIEIMCZNFBVMIZ-DVQJNRHRSA-N
XLogP7.07
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.83
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine with MolForge

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Related Compounds

bis((1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid);methane
CID 158665005
1-[(1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-5-yl]-2-(5-amino-2H-pyrrol-3-yl)ethanone
CID 157272759
5-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3H-1,3,4-thiadiazol-2-one
CID 71066066
(1R,2S,5S,15R)-18-amino-1,2,8,9,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid;methane
CID 158452031
3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carbonyl]oxolan-2-one
CID 71065998
ethyl 3-[(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-6-yl]-3-oxopropanoate;hydrochloride
CID 71065939
(1R,2S,5S,6R,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-6-carboxamide
CID 71065961
(1R,2S,5S,15S,22R)-18-amino-N-hydroxy-1,2,8,8,15,22-hexamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
CID 163885126
(1R,2R,14R,17R,18S,21S,26S)-2,13,13,17,18,24,24-heptamethyl-7-nitro-11-azaheptacyclo[15.12.0.02,14.04,12.05,10.018,27.021,26]nonacosa-4(12),5(10),6,8,27-pentaene-21-carboxylic acid
CID 42644185
(1R,2S,5S,10S,14R,15R,23R)-19-(2-aminoethyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylic acid
CID 171346570
18-amino-1,2,8,8,15,22,22-heptamethyl-12-[6-(methylamino)-3-pyridinyl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylic acid
CID 78003178
(1R,2S,5S,10S,14R,15R)-1,2,8,8,15,22,22-heptamethyl-N-(2-piperidin-1-ylethyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
CID 86267912

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine?
The IUPAC name of (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine (CID 71079007) is (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine.
What is the SMILES notation for (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine?
The canonical SMILES for (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine is Cn1nc([C@]23CCC(C)(C)CC2C2=CCC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@@]4(C)[C@]2(C)CC3)cc1N.
What is the InChIKey of (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine?
The InChIKey is FIEIMCZNFBVMIZ-DVQJNRHRSA-N. The full InChI is InChI=1S/C34H52N6/c1-29(2)13-15-34(25-17-26(35)40(8)39-25)16-14-32(6)21(22(34)19-29)9-10-24-31(5)18-20-27(37-38-28(20)36)30(3,4)23(31)11-12-33(24,32)7/h9,17,22-24H,10-16,18-19,35H2,1-8H3,(H3,36,37,38)/t22?,23?,24?,31-,32+,33+,34-/m0/s1.
What are the key properties of (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine?
(1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine has a molecular weight of 544.83 g/mol, XLogP of 7.07, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,15R)-5-(5-amino-1-methylpyrazol-3-yl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-trien-18-amine is sourced from PubChem (CID 71079007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).