(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile

C27H31N5 — CID 178045282

IUPAC(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
SMILESC[C@@H]1CC2=C(C=CCC(C#N)=C2)N2CC[C@H](Nc3ccn[nH]3)CC(C2)C2=C1C=CC=CC2
InChIInChI=1S/C27H31N5/c1-19-14-21-15-20(17-28)6-5-9-26(21)32-13-11-23(30-27-10-12-29-31-27)16-22(18-32)25-8-4-2-3-7-24(19)25/h2-5,7,9-10,12,15,19,22-23H,6,8,11,13-14,16,18H2,1H3,(H2,29,30,31)/t19-,22?,23+/m1/s1
InChIKeyTZBHJHAYMMEKDC-QREQTRJTSA-N
MW425.58 g/mol
LogP5.42
Rot. Bonds2

About (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile

(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile (PubChem CID 178045282) has the molecular formula C27H31N5 and a molecular weight of 425.58 g/mol. Its IUPAC name is (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile.

Molecular Properties

Compound Name(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
PubChem CID178045282
Molecular FormulaC27H31N5
Molecular Weight425.58 g/mol
Exact Mass425.26
IUPAC Name(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
SMILESC[C@@H]1CC2=C(C=CCC(C#N)=C2)N2CC[C@H](Nc3ccn[nH]3)CC(C2)C2=C1C=CC=CC2
InChIInChI=1S/C27H31N5/c1-19-14-21-15-20(17-28)6-5-9-26(21)32-13-11-23(30-27-10-12-29-31-27)16-22(18-32)25-8-4-2-3-7-24(19)25/h2-5,7,9-10,12,15,19,22-23H,6,8,11,13-14,16,18H2,1H3,(H2,29,30,31)/t19-,22?,23+/m1/s1
InChIKeyTZBHJHAYMMEKDC-QREQTRJTSA-N
XLogP5.42
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile with MolForge

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Related Compounds

N-(1h-pyrazol-5-yl)-hexahydroquinoline-3-carbonitrile
CID 135393618
4-(5,6-diiminocyclohexa-1,3-dien-1-yl)-6-[2-(dimethylamino)ethyl]-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 142860089
N-[(1Z)-1-cyclohexylbuta-1,3-dienyl]-1H-pyrazol-5-amine;propane
CID 142876584
N-[(3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]-1H-pyrazol-5-amine
CID 177144127
ethane;methane;(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile
CID 178045281

Frequently Asked Questions

What is the IUPAC name of (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
The IUPAC name of (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile (CID 178045282) is (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile.
What is the SMILES notation for (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
The canonical SMILES for (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile is C[C@@H]1CC2=C(C=CCC(C#N)=C2)N2CC[C@H](Nc3ccn[nH]3)CC(C2)C2=C1C=CC=CC2.
What is the InChIKey of (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
The InChIKey is TZBHJHAYMMEKDC-QREQTRJTSA-N. The full InChI is InChI=1S/C27H31N5/c1-19-14-21-15-20(17-28)6-5-9-26(21)32-13-11-23(30-27-10-12-29-31-27)16-22(18-32)25-8-4-2-3-7-24(19)25/h2-5,7,9-10,12,15,19,22-23H,6,8,11,13-14,16,18H2,1H3,(H2,29,30,31)/t19-,22?,23+/m1/s1.
What are the key properties of (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile?
(10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile has a molecular weight of 425.58 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,20R)-10-methyl-20-(1H-pyrazol-5-ylamino)-1-azatetracyclo[16.4.1.02,8.011,17]tricosa-2(8),3,6,11(17),12,14-hexaene-6-carbonitrile is sourced from PubChem (CID 178045282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).