(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine

C27H32N4 — CID 44577524

IUPAC(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine
SMILESC[C@H]1C2Cc3ccc4c(NCc5ccccc5)ncnc4c3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C27H32N4/c1-18-23-14-21-10-11-22-25(24(21)27(18,2)12-13-31(23)16-20-8-9-20)29-17-30-26(22)28-15-19-6-4-3-5-7-19/h3-7,10-11,17-18,20,23H,8-9,12-16H2,1-2H3,(H,28,29,30)/t18-,23?,27-/m0/s1
InChIKeyBKLNRKUOWAHYHB-NZIOIMPVSA-N
MW412.58 g/mol
LogP5.18
Rot. Bonds5

About (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine

(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine (PubChem CID 44577524) has the molecular formula C27H32N4 and a molecular weight of 412.58 g/mol. Its IUPAC name is (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine.

Molecular Properties

Compound Name(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine
PubChem CID44577524
Molecular FormulaC27H32N4
Molecular Weight412.58 g/mol
Exact Mass412.26
IUPAC Name(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine
SMILESC[C@H]1C2Cc3ccc4c(NCc5ccccc5)ncnc4c3[C@@]1(C)CCN2CC1CC1
InChIInChI=1S/C27H32N4/c1-18-23-14-21-10-11-22-25(24(21)27(18,2)12-13-31(23)16-20-8-9-20)29-17-30-26(22)28-15-19-6-4-3-5-7-19/h3-7,10-11,17-18,20,23H,8-9,12-16H2,1-2H3,(H,28,29,30)/t18-,23?,27-/m0/s1
InChIKeyBKLNRKUOWAHYHB-NZIOIMPVSA-N
XLogP5.18
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine?
The IUPAC name of (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine (CID 44577524) is (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine.
What is the SMILES notation for (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine?
The canonical SMILES for (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine is C[C@H]1C2Cc3ccc4c(NCc5ccccc5)ncnc4c3[C@@]1(C)CCN2CC1CC1.
What is the InChIKey of (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine?
The InChIKey is BKLNRKUOWAHYHB-NZIOIMPVSA-N. The full InChI is InChI=1S/C27H32N4/c1-18-23-14-21-10-11-22-25(24(21)27(18,2)12-13-31(23)16-20-8-9-20)29-17-30-26(22)28-15-19-6-4-3-5-7-19/h3-7,10-11,17-18,20,23H,8-9,12-16H2,1-2H3,(H,28,29,30)/t18-,23?,27-/m0/s1.
What are the key properties of (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine?
(1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine has a molecular weight of 412.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R)-N-benzyl-14-(cyclopropylmethyl)-1,17-dimethyl-4,6,14-triazatetracyclo[11.3.1.02,11.03,8]heptadeca-2(11),3(8),4,6,9-pentaen-7-amine is sourced from PubChem (CID 44577524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).