(10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide

About (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide

(10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide (PubChem CID 66673929) has the molecular formula C30H39ClN4O4S and a molecular weight of 587.19 g/mol. Its IUPAC name is (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide.

Molecular Properties

Compound Name	(10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
PubChem CID	66673929
Molecular Formula	C30H39ClN4O4S
Molecular Weight	587.19 g/mol
Exact Mass	586.24
IUPAC Name	(10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide
SMILES	CN(CCN)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCCCl)cc3n2C1
InChI	InChI=1S/C30H39ClN4O4S/c1-34(16-15-32)23-19-35-26-18-22(30(36)33-40(37,38)17-7-14-31)12-13-24(26)28(21-8-3-2-4-9-21)29(35)25-10-5-6-11-27(25)39-20-23/h5-6,10-13,18,21,23H,2-4,7-9,14-17,19-20,32H2,1H3,(H,33,36)/t23-/m1/s1
InChIKey	CAWABMYRZLSVOY-HSZRJFAPSA-N
XLogP	4.70
TPSA	106.66 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide?

The IUPAC name of (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide (CID 66673929) is (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide.

What is the SMILES notation for (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide?

The canonical SMILES for (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide is CN(CCN)[C@H]1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)NS(=O)(=O)CCCCl)cc3n2C1.

What is the InChIKey of (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide?

The InChIKey is CAWABMYRZLSVOY-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H39ClN4O4S/c1-34(16-15-32)23-19-35-26-18-22(30(36)33-40(37,38)17-7-14-31)12-13-24(26)28(21-8-3-2-4-9-21)29(35)25-10-5-6-11-27(25)39-20-23/h5-6,10-13,18,21,23H,2-4,7-9,14-17,19-20,32H2,1H3,(H,33,36)/t23-/m1/s1.

What are the key properties of (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide?

(10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide has a molecular weight of 587.19 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-10-[2-aminoethyl(methyl)amino]-N-(3-chloropropylsulfonyl)-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxamide is sourced from PubChem (CID 66673929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).