3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

C29H30N2O3 — CID 10115116

IUPAC3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
SMILESCC(C)OC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIInChI=1S/C29H30N2O3/c1-16(2)34-17(3)18-9-10-24-21(13-18)26-23-15-30-29(33)27(23)25-20-8-5-4-7-19(20)14-22(25)28(26)31(24)11-6-12-32/h4-5,7-10,13,16-17,32H,6,11-12,14-15H2,1-3H3,(H,30,33)
InChIKeyQQQCFJRJCXLFAU-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.48
Rot. Bonds6

About 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one

3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (PubChem CID 10115116) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
PubChem CID10115116
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
SMILESCC(C)OC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3
InChIInChI=1S/C29H30N2O3/c1-16(2)34-17(3)18-9-10-24-21(13-18)26-23-15-30-29(33)27(23)25-20-8-5-4-7-19(20)14-22(25)28(26)31(24)11-6-12-32/h4-5,7-10,13,16-17,32H,6,11-12,14-15H2,1-3H3,(H,30,33)
InChIKeyQQQCFJRJCXLFAU-UHFFFAOYSA-N
XLogP5.48
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one with MolForge

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Related Compounds

Cep-5214
CID 10275001
Cep 7055
CID 9936664
9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo(3,4-C)carbazole-1,3(2H,6H)-dione
CID 10364585
Cep-6331
CID 9823787
Cep-5104
CID 23378546
Isoindolinone Urea derivative
CID 44394105
3-(3-Hydroxypropyl)-20-methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971433
20-(Cyclopentyloxy)-3-(2-hydroxyethyl)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971435
7-(Ethoxymethyl)-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 9888708
7-(Butoxymethyl)-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 10115117
7-(1-Butoxyethyl)-3-(3-hydroxypropyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 10116002
3-(3-Hydroxypropyl)-7-(1-methoxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one
CID 10137291

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
The IUPAC name of 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one (CID 10115116) is 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
The canonical SMILES for 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is CC(C)OC(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCO)Cc1ccccc1-4)C(=O)NC3.
What is the InChIKey of 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
The InChIKey is QQQCFJRJCXLFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-16(2)34-17(3)18-9-10-24-21(13-18)26-23-15-30-29(33)27(23)25-20-8-5-4-7-19(20)14-22(25)28(26)31(24)11-6-12-32/h4-5,7-10,13,16-17,32H,6,11-12,14-15H2,1-3H3,(H,30,33).
What are the key properties of 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one?
3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one has a molecular weight of 454.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-7-(1-propan-2-yloxyethyl)-3,13-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-14-one is sourced from PubChem (CID 10115116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).