17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene

C27H39N7O — CID 177382857

IUPAC17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene
SMILESCC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3
InChIInChI=1S/C27H39N7O/c1-20(2)23-18-30-34-25(23)31-27-32-26(34)29-17-22-9-5-6-10-24(22)35-16-8-4-3-7-15-33(27)19-21-11-13-28-14-12-21/h5-6,9-10,18,20-21,28H,3-4,7-8,11-17,19H2,1-2H3,(H,29,31,32)
InChIKeySCEXYAFUDMYBSF-UHFFFAOYSA-N
MW477.66 g/mol
LogP4.62
Rot. Bonds3

About 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene

17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene (PubChem CID 177382857) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene.

Molecular Properties

Compound Name17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene
PubChem CID177382857
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene
SMILESCC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3
InChIInChI=1S/C27H39N7O/c1-20(2)23-18-30-34-25(23)31-27-32-26(34)29-17-22-9-5-6-10-24(22)35-16-8-4-3-7-15-33(27)19-21-11-13-28-14-12-21/h5-6,9-10,18,20-21,28H,3-4,7-8,11-17,19H2,1-2H3,(H,29,31,32)
InChIKeySCEXYAFUDMYBSF-UHFFFAOYSA-N
XLogP4.62
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene?
The IUPAC name of 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene (CID 177382857) is 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene.
What is the SMILES notation for 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene?
The canonical SMILES for 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene is CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCCOc1ccccc1CN3.
What is the InChIKey of 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene?
The InChIKey is SCEXYAFUDMYBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-20(2)23-18-30-34-25(23)31-27-32-26(34)29-17-22-9-5-6-10-24(22)35-16-8-4-3-7-15-33(27)19-21-11-13-28-14-12-21/h5-6,9-10,18,20-21,28H,3-4,7-8,11-17,19H2,1-2H3,(H,29,31,32).
What are the key properties of 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene?
17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene has a molecular weight of 477.66 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(piperidin-4-ylmethyl)-21-propan-2-yl-10-oxa-2,17,19,23,24,25-hexazatetracyclo[16.6.1.04,9.020,24]pentacosa-1(25),4,6,8,18,20,22-heptaene is sourced from PubChem (CID 177382857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).