6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide

C30H33N3 — CID 3010984

IUPAC6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C3C[C@H]3c3ccc4c(c3)C(C3CCC(C)CC3)=NCC4)ccc2c1
InChIInChI=1S/C30H33N3/c1-18-2-4-20(5-3-18)29-28-16-24(9-6-19(28)12-13-33-29)27-17-26(27)23-10-7-22-15-25(30(31)32)11-8-21(22)14-23/h6-11,14-16,18,20,26-27H,2-5,12-13,17H2,1H3,(H3,31,32)/t18?,20?,26?,27-/m0/s1
InChIKeyLPWCQZXVCAEKJG-BCGCTUHLSA-N
MW435.62 g/mol
LogP6.57
Rot. Bonds4

About 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide

6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide (PubChem CID 3010984) has the molecular formula C30H33N3 and a molecular weight of 435.62 g/mol. Its IUPAC name is 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide
PubChem CID3010984
Molecular FormulaC30H33N3
Molecular Weight435.62 g/mol
Exact Mass435.27
IUPAC Name6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2cc(C3C[C@H]3c3ccc4c(c3)C(C3CCC(C)CC3)=NCC4)ccc2c1
InChIInChI=1S/C30H33N3/c1-18-2-4-20(5-3-18)29-28-16-24(9-6-19(28)12-13-33-29)27-17-26(27)23-10-7-22-15-25(30(31)32)11-8-21(22)14-23/h6-11,14-16,18,20,26-27H,2-5,12-13,17H2,1H3,(H3,31,32)/t18?,20?,26?,27-/m0/s1
InChIKeyLPWCQZXVCAEKJG-BCGCTUHLSA-N
XLogP6.57
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide?
The IUPAC name of 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide (CID 3010984) is 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide?
The canonical SMILES for 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2cc(C3C[C@H]3c3ccc4c(c3)C(C3CCC(C)CC3)=NCC4)ccc2c1.
What is the InChIKey of 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide?
The InChIKey is LPWCQZXVCAEKJG-BCGCTUHLSA-N. The full InChI is InChI=1S/C30H33N3/c1-18-2-4-20(5-3-18)29-28-16-24(9-6-19(28)12-13-33-29)27-17-26(27)23-10-7-22-15-25(30(31)32)11-8-21(22)14-23/h6-11,14-16,18,20,26-27H,2-5,12-13,17H2,1H3,(H3,31,32)/t18?,20?,26?,27-/m0/s1.
What are the key properties of 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide?
6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide has a molecular weight of 435.62 g/mol, XLogP of 6.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-[1-(4-methylcyclohexyl)-3,4-dihydroisoquinolin-7-yl]cyclopropyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 3010984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).